CAS RN: 100045-83-8
CAS Name: tributyl(methoxymethoxymethyl)stannane
OPENEYE Name: tributyl(methoxymethoxymethyl)stannane
IUPAC Name: tributyl(methoxymethoxymethyl)stannane
SYSTEMATIC NAME: tributyl(methoxymethoxymethyl)stannane
MOLECULAR FORMULA: C15H34O2Sn
MOLECULAR WEIGHT: 365.13926
SMILES: CCCC[Sn](CCCC)(CCCC)COCOC
Structure:
CAS RN: 54813-77-3
CAS Name: N-ethyl-N-propan-2-ylaniline
OPENEYE Name: N-ethyl-N-isopropyl-aniline
IUPAC Name: N-ethyl-N-propan-2-ylaniline
SYSTEMATIC NAME: N-ethyl-N-propan-2-yl-aniline
MOLECULAR FORMULA: C11H17N
MOLECULAR WEIGHT: 163.25938
SMILES: CCN(C1=CC=CC=C1)C(C)C
Structure:
CAS RN: 146140-95-6
CAS Name: [2-[(2,2-dimethyl-1-oxopropyl)amino]phenyl]boronic acid
OPENEYE Name: [2-(2,2-dimethylpropanoylamino)phenyl]boronic acid
IUPAC Name: [2-(2,2-dimethylpropanoylamino)phenyl]boronic acid
SYSTEMATIC NAME: [2-(2,2-dimethylpropanoylamino)phenyl]boronic acid
MOLECULAR FORMULA: C11H16BNO3
MOLECULAR WEIGHT: 221.06064
SMILES: B(C1=CC=CC=C1NC(=O)C(C)(C)C)(O)O
Structure:
CAS RN: 170844-49-2
CAS Name: pyrrolidine-1,3-dicarboxylic acid O1-tert-butyl ester O3-ethyl ester
OPENEYE Name: O1-tert-butyl O3-ethyl pyrrolidine-1,3-dicarboxylate
IUPAC Name: 1-O-tert-butyl 3-O-ethyl pyrrolidine-1,3-dicarboxylate
SYSTEMATIC NAME: O1-tert-butyl O3-ethyl pyrrolidine-1,3-dicarboxylate
MOLECULAR FORMULA: C12H21NO4
MOLECULAR WEIGHT: 243.29944
SMILES: CCOC(=O)C1CCN(C1)C(=O)OC(C)(C)C
Structure:
CAS RN: 5422-72-0
CAS Name: N-(2-hydroxy-3,5-dinitrophenyl)acetamide
OPENEYE Name: N-(2-hydroxy-3,5-dinitro-phenyl)acetamide
IUPAC Name: N-(2-hydroxy-3,5-dinitrophenyl)acetamide
SYSTEMATIC NAME: N-(3,5-dinitro-2-oxidanyl-phenyl)ethanamide
MOLECULAR FORMULA: C8H7N3O6
MOLECULAR WEIGHT: 241.15768
SMILES: CC(=O)NC1=CC(=CC(=C1O)[N+](=O)[O-])[N+](=O)[O-]
Structure:
CAS RN: 1887-29-2
CAS Name: sodium oxido-oxo-phenyl-sulfanylidene-$l^{6}-sulfane
OPENEYE Name: sodium oxido-oxo-phenyl-thioxo-$l^{6}-sulfane
IUPAC Name: sodium oxido-oxo-phenyl-sulfanylidene-$l^{6}-sulfane
SYSTEMATIC NAME: sodium oxidanidyl-oxidanylidene-phenyl-sulfanylidene-$l^{6}-sulfane
MOLECULAR FORMULA: C6H5NaO2S2
MOLECULAR WEIGHT: 196.22247
SMILES: C1=CC=C(C=C1)S(=O)(=S)[O-].[Na+]
Structure:
CAS RN: 4051-66-5
CAS Name: 1,3-dioctadecylurea
OPENEYE Name: 1,3-dioctadecylurea
IUPAC Name: 1,3-dioctadecylurea
SYSTEMATIC NAME: 1,3-dioctadecylurea
MOLECULAR FORMULA: C37H76N2O
MOLECULAR WEIGHT: 565.01214
SMILES: CCCCCCCCCCCCCCCCCCNC(=O)NCCCCCCCCCCCCCCCCCC
Structure:
CAS RN: 376581-24-7
CAS Name: 6-quinolinylboronic acid
OPENEYE Name: 6-quinolylboronic acid
IUPAC Name: quinolin-6-ylboronic acid
SYSTEMATIC NAME: quinolin-6-ylboronic acid
MOLECULAR FORMULA: C9H8BNO2
MOLECULAR WEIGHT: 172.97632
SMILES: B(C1=CC2=C(C=C1)N=CC=C2)(O)O
Structure:
CAS RN: 120347-75-3
CAS Name: [3-(1-pyrrolidinyl)phenyl]boronic acid
OPENEYE Name: (3-pyrrolidin-1-ylphenyl)boronic acid
IUPAC Name: (3-pyrrolidin-1-ylphenyl)boronic acid
SYSTEMATIC NAME: (3-pyrrolidin-1-ylphenyl)boronic acid
MOLECULAR FORMULA: C10H14BNO2
MOLECULAR WEIGHT: 191.03466
SMILES: B(C1=CC(=CC=C1)N2CCCC2)(O)O
Structure:
CAS RN: 321724-19-0
CAS Name: 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
OPENEYE Name: 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
IUPAC Name: 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
SYSTEMATIC NAME: 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
MOLECULAR FORMULA: C10H15BN2O2
MOLECULAR WEIGHT: 206.0493
SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CN=CN=C2
Structure:
CAS RN: 579476-63-4
CAS Name: (2-methyl-4-pyridinyl)boronic acid
OPENEYE Name: (2-methyl-4-pyridyl)boronic acid
IUPAC Name: (2-methylpyridin-4-yl)boronic acid
SYSTEMATIC NAME: (2-methylpyridin-4-yl)boronic acid
MOLECULAR FORMULA: C6H8BNO2
MOLECULAR WEIGHT: 136.94422
SMILES: B(C1=CC(=NC=C1)C)(O)O
Structure:
CAS RN: 861905-97-7
CAS Name: (2-methyl-4-pyridinyl)boronic acid
OPENEYE Name: (2-methyl-4-pyridyl)boronic acid
IUPAC Name: (2-methylpyridin-4-yl)boronic acid
SYSTEMATIC NAME: (2-methylpyridin-4-yl)boronic acid
MOLECULAR FORMULA: C6H8BNO2
MOLECULAR WEIGHT: 136.94422
SMILES: B(C1=CC(=NC=C1)C)(O)O
Structure:
CAS RN: 852227-95-3
CAS Name: 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine
OPENEYE Name: 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine
IUPAC Name: 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine
SYSTEMATIC NAME: 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine
MOLECULAR FORMULA: C16H24BNO3
MOLECULAR WEIGHT: 289.17766
SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)N3CCOCC3
Structure:
CAS RN: 6332-77-0
CAS Name: 2-(4-nitroanilino)ethylammonium
OPENEYE Name: 2-(4-nitroanilino)ethylammonium
IUPAC Name: 2-(4-nitroanilino)ethylazanium
SYSTEMATIC NAME: 2-[(4-nitrophenyl)amino]ethylazanium
MOLECULAR FORMULA: C8H12N3O2+
MOLECULAR WEIGHT: 182.19978
SMILES: C1=CC(=CC=C1NCC[NH3+])[N+](=O)[O-]
Structure:
CAS RN: 381679-93-2
CAS Name: 3-[3,5-dimethyl-1-(phenylmethyl)-4-pyrazolyl]propanoate
OPENEYE Name: 3-(1-benzyl-3,5-dimethyl-pyrazol-4-yl)propanoate
IUPAC Name: 3-(1-benzyl-3,5-dimethylpyrazol-4-yl)propanoate
SYSTEMATIC NAME: 3-[3,5-dimethyl-1-(phenylmethyl)pyrazol-4-yl]propanoate
MOLECULAR FORMULA: C15H17N2O2-
MOLECULAR WEIGHT: 257.30768
SMILES: CC1=C(C(=NN1CC2=CC=CC=C2)C)CCC(=O)[O-]
Structure:
CAS RN: 5324-47-0
CAS Name: sodium ethanesulfonate
OPENEYE Name: sodium ethanesulfonate
IUPAC Name: sodium ethanesulfonate
SYSTEMATIC NAME: sodium ethanesulfonate
MOLECULAR FORMULA: C2H5NaO3S
MOLECULAR WEIGHT: 132.11407
SMILES: CCS(=O)(=O)[O-].[Na+]
Structure:
CAS RN: 54118-74-0
CAS Name: sodium ethanesulfonate
OPENEYE Name: sodium ethanesulfonate
IUPAC Name: sodium ethanesulfonate
SYSTEMATIC NAME: sodium ethanesulfonate
MOLECULAR FORMULA: C2H5NaO3S
MOLECULAR WEIGHT: 132.11407
SMILES: CCS(=O)(=O)[O-].[Na+]
Structure:
CAS RN: 33494-80-3
CAS Name: ditert-butyl phosphate
OPENEYE Name: ditert-butyl phosphate
IUPAC Name: ditert-butyl phosphate
SYSTEMATIC NAME: ditert-butyl phosphate
MOLECULAR FORMULA: C8H18O4P-
MOLECULAR WEIGHT: 209.199881
SMILES: CC(C)(C)OP(=O)([O-])OC(C)(C)C
Structure:
CAS RN: 13153-00-9
CAS Name: 1-acetamido-3-phenylthiourea
OPENEYE Name: 1-acetamido-3-phenyl-thiourea
IUPAC Name: 1-acetamido-3-phenylthiourea
SYSTEMATIC NAME: 1-acetamido-3-phenyl-thiourea
MOLECULAR FORMULA: C9H11N3OS
MOLECULAR WEIGHT: 209.26814
SMILES: CC(=O)NNC(=S)NC1=CC=CC=C1
Structure:
CAS RN: 2046-39-1
CAS Name: azido(thiophen-2-yl)methanone
OPENEYE Name: thiophene-2-carbonyl azide
IUPAC Name: thiophene-2-carbonyl azide
SYSTEMATIC NAME: azido(thiophen-2-yl)methanone
MOLECULAR FORMULA: C5H3N3OS
MOLECULAR WEIGHT: 153.16182
SMILES: C1=CSC(=C1)C(=O)N=[N+]=[N-]
Structure:
CAS RN: 17460-38-7
CAS Name: 8-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
OPENEYE Name: 8-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
IUPAC Name: 8-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
SYSTEMATIC NAME: 8-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
MOLECULAR FORMULA: C14H17N3O5
MOLECULAR WEIGHT: 307.30188
SMILES: COC1C(C(C2C(O1)COC(O2)C3=CC=CC=C3)N=[N+]=[N-])O
Structure:
CAS RN: 20379-52-6
CAS Name: 8-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
OPENEYE Name: 8-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
IUPAC Name: 8-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
SYSTEMATIC NAME: 8-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
MOLECULAR FORMULA: C14H17N3O5
MOLECULAR WEIGHT: 307.30188
SMILES: COC1C(C(C2C(O1)COC(O2)C3=CC=CC=C3)N=[N+]=[N-])O
Structure:
CAS RN: 26201-32-1
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C32H16N8OTi
MOLECULAR WEIGHT: 576.38944
SMILES: C1=CC=C2C(=C1)C3=NC4=NC(=NC5=C6C=CC=CC6=C([N-]5)N=C7C8=CC=CC=C8C(=N7)N=C2[N-]3)C9=CC=CC=C94.O=[Ti+2]
Structure:
CAS RN: 38460-50-3
CAS Name: 1-[9-(2,5-dioxo-1-pyrrolyl)nonyl]pyrrole-2,5-dione
OPENEYE Name: 1-[9-(2,5-dioxopyrrol-1-yl)nonyl]pyrrole-2,5-dione
IUPAC Name: 1-[9-(2,5-dioxopyrrol-1-yl)nonyl]pyrrole-2,5-dione
SYSTEMATIC NAME: 1-[9-[2,5-bis(oxidanylidene)pyrrol-1-yl]nonyl]pyrrole-2,5-dione
MOLECULAR FORMULA: C17H22N2O4
MOLECULAR WEIGHT: 318.36758
SMILES: C1=CC(=O)N(C1=O)CCCCCCCCCN2C(=O)C=CC2=O
Structure:
CAS RN: 87216-53-3
CAS Name: 3-prop-2-enyl-1H-benzimidazole-2-thione
OPENEYE Name: 3-allyl-1H-benzimidazole-2-thione
IUPAC Name: 3-prop-2-enyl-1H-benzimidazole-2-thione
SYSTEMATIC NAME: 3-prop-2-enyl-1H-benzimidazole-2-thione
MOLECULAR FORMULA: C10H10N2S
MOLECULAR WEIGHT: 190.2648
SMILES: C=CCN1C2=CC=CC=C2NC1=S
Structure:
CAS RN: 17070-69-8
CAS Name: dichloro-(3-isocyanatopropyl)-methylsilane
OPENEYE Name: dichloro-(3-isocyanatopropyl)-methyl-silane
IUPAC Name: dichloro-(3-isocyanatopropyl)-methylsilane
SYSTEMATIC NAME: bis(chloranyl)-(3-isocyanatopropyl)-methyl-silane
MOLECULAR FORMULA: C5H9Cl2NOSi
MOLECULAR WEIGHT: 198.12256
SMILES: C[Si](CCCN=C=O)(Cl)Cl
Structure:
CAS RN: 115661-82-0
CAS Name: 2,3-dihydro-1H-indole-7-carbonitrile
OPENEYE Name: indoline-7-carbonitrile
IUPAC Name: 2,3-dihydro-1H-indole-7-carbonitrile
SYSTEMATIC NAME: 2,3-dihydro-1H-indole-7-carbonitrile
MOLECULAR FORMULA: C9H8N2
MOLECULAR WEIGHT: 144.17322
SMILES: C1CNC2=C(C=CC=C21)C#N
Structure:
CAS RN: 200506-10-1
CAS Name: 8-sulfoquinoline-2,4-dicarboxylic acid
OPENEYE Name: 8-sulfoquinoline-2,4-dicarboxylic acid
IUPAC Name: 8-sulfoquinoline-2,4-dicarboxylic acid
SYSTEMATIC NAME: 8-sulfoquinoline-2,4-dicarboxylic acid
MOLECULAR FORMULA: C11H7NO7S
MOLECULAR WEIGHT: 297.24078
SMILES: C1=CC2=C(C(=C1)S(=O)(=O)O)N=C(C=C2C(=O)O)C(=O)O
Structure:
CAS RN: 40915-27-3
CAS Name: 2-[[oxo-(3,4,5-trimethoxyphenyl)methyl]amino]acetate
OPENEYE Name: 2-[(3,4,5-trimethoxybenzoyl)amino]acetate
IUPAC Name: 2-[(3,4,5-trimethoxybenzoyl)amino]acetate
SYSTEMATIC NAME: 2-[(3,4,5-trimethoxyphenyl)carbonylamino]ethanoate
MOLECULAR FORMULA: C12H14NO6-
MOLECULAR WEIGHT: 268.24266
SMILES: COC1=CC(=CC(=C1OC)OC)C(=O)NCC(=O)[O-]
Structure:
CAS RN: 640769-70-6
CAS Name: 3-(5-pyrimidinyl)benzaldehyde
OPENEYE Name: 3-pyrimidin-5-ylbenzaldehyde
IUPAC Name: 3-pyrimidin-5-ylbenzaldehyde
SYSTEMATIC NAME: 3-pyrimidin-5-ylbenzaldehyde
MOLECULAR FORMULA: C11H8N2O
MOLECULAR WEIGHT: 184.19402
SMILES: C1=CC(=CC(=C1)C=O)C2=CN=CN=C2
Structure:
CAS RN: 216959-91-0
CAS Name: 4-(5-pyrimidinyl)benzoic acid
OPENEYE Name: 4-pyrimidin-5-ylbenzoic acid
IUPAC Name: 4-pyrimidin-5-ylbenzoic acid
SYSTEMATIC NAME: 4-pyrimidin-5-ylbenzoic acid
MOLECULAR FORMULA: C11H8N2O2
MOLECULAR WEIGHT: 200.19342
SMILES: C1=CC(=CC=C1C2=CN=CN=C2)C(=O)O
Structure:
CAS RN: 24464-63-9
CAS Name: decylboronic acid
OPENEYE Name: decylboronic acid
IUPAC Name: decylboronic acid
SYSTEMATIC NAME: decylboronic acid
MOLECULAR FORMULA: C10H23BO2
MOLECULAR WEIGHT: 186.09942
SMILES: B(CCCCCCCCCC)(O)O
Structure:
CAS RN: 2026-42-8
CAS Name: 2-(diethoxyphosphorylmethyl)thiophene
OPENEYE Name: 2-(diethoxyphosphorylmethyl)thiophene
IUPAC Name: 2-(diethoxyphosphorylmethyl)thiophene
SYSTEMATIC NAME: 2-(diethoxyphosphorylmethyl)thiophene
MOLECULAR FORMULA: C9H15O3PS
MOLECULAR WEIGHT: 234.252361
SMILES: CCOP(=O)(CC1=CC=CS1)OCC
Structure:
CAS RN: 42053-26-9
CAS Name: N-diethoxyphosphino-N-propan-2-yl-2-propanamine
OPENEYE Name: N-diethoxyphosphanyl-N-isopropyl-propan-2-amine
IUPAC Name: N-diethoxyphosphanyl-N-propan-2-ylpropan-2-amine
SYSTEMATIC NAME: N-diethoxyphosphanyl-N-propan-2-yl-propan-2-amine
MOLECULAR FORMULA: C10H24NO2P
MOLECULAR WEIGHT: 221.276821
SMILES: CCOP(N(C(C)C)C(C)C)OCC
Structure:
CAS RN: 141699-59-4
CAS Name: 4-methylsulfonyloxy-1-piperidinecarboxylic acid tert-butyl ester
OPENEYE Name: tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate
IUPAC Name: tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate
SYSTEMATIC NAME: tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate
MOLECULAR FORMULA: C11H21NO5S
MOLECULAR WEIGHT: 279.35314
SMILES: CC(C)(C)OC(=O)N1CCC(CC1)OS(=O)(=O)C
Structure:
CAS RN: 23695-15-0
CAS Name: 1-isocyanato-2-methyl-3-nitrobenzene
OPENEYE Name: 1-isocyanato-2-methyl-3-nitro-benzene
IUPAC Name: 1-isocyanato-2-methyl-3-nitrobenzene
SYSTEMATIC NAME: 1-isocyanato-2-methyl-3-nitro-benzene
MOLECULAR FORMULA: C8H6N2O3
MOLECULAR WEIGHT: 178.14484
SMILES: CC1=C(C=CC=C1[N+](=O)[O-])N=C=O
Structure:
CAS RN: 717-27-1
CAS Name: acetic acid (4-acetyloxy-3-methylphenyl) ester
OPENEYE Name: (4-acetoxy-3-methyl-phenyl) acetate
IUPAC Name: (4-acetyloxy-3-methylphenyl) acetate
SYSTEMATIC NAME: (4-acetyloxy-3-methyl-phenyl) ethanoate
MOLECULAR FORMULA: C11H12O4
MOLECULAR WEIGHT: 208.21058
SMILES: CC1=C(C=CC(=C1)OC(=O)C)OC(=O)C
Structure:
CAS RN: 17996-12-2
CAS Name: N-(6-hydroxyhexyl)carbamic acid (phenylmethyl) ester
OPENEYE Name: benzyl N-(6-hydroxyhexyl)carbamate
IUPAC Name: benzyl N-(6-hydroxyhexyl)carbamate
SYSTEMATIC NAME: (phenylmethyl) N-(6-oxidanylhexyl)carbamate
MOLECULAR FORMULA: C14H21NO3
MOLECULAR WEIGHT: 251.32144
SMILES: C1=CC=C(C=C1)COC(=O)NCCCCCCO
Structure:
CAS RN: 141699-56-1
CAS Name: 3-(methylsulfonyloxymethyl)-1-pyrrolidinecarboxylic acid tert-butyl ester
OPENEYE Name: tert-butyl 3-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
IUPAC Name: tert-butyl 3-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
SYSTEMATIC NAME: tert-butyl 3-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
MOLECULAR FORMULA: C11H21NO5S
MOLECULAR WEIGHT: 279.35314
SMILES: CC(C)(C)OC(=O)N1CCC(C1)COS(=O)(=O)C
Structure:
CAS RN: 138572-15-3
CAS Name: (4-methyl-3-phenyl-1,2,4-thiadiazol-5-ylidene)cyanamide
OPENEYE Name: (4-methyl-3-phenyl-1,2,4-thiadiazol-5-ylidene)cyanamide
IUPAC Name: (4-methyl-3-phenyl-1,2,4-thiadiazol-5-ylidene)cyanamide
SYSTEMATIC NAME: (4-methyl-3-phenyl-1,2,4-thiadiazol-5-ylidene)cyanamide
MOLECULAR FORMULA: C10H8N4S
MOLECULAR WEIGHT: 216.26232
SMILES: CN1C(=NSC1=NC#N)C2=CC=CC=C2
Structure:
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