CAS RN: 58819-77-5
CAS Name: 5-bromo-2-methoxy-3-nitropyridine
OPENEYE Name: 5-bromo-2-methoxy-3-nitro-pyridine
IUPAC Name: 5-bromo-2-methoxy-3-nitropyridine
SYSTEMATIC NAME: 5-bromanyl-2-methoxy-3-nitro-pyridine
MOLECULAR FORMULA: C6H5BrN2O3
MOLECULAR WEIGHT: 233.0195
SMILES: COC1=NC=C(C=C1[N+](=O)[O-])Br
Structure:
CAS RN: 5840-01-7
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C11H11N
MOLECULAR WEIGHT: 157.21174
SMILES: C1CC2=CC=CC3=C2N(C1)C=C3
Structure:
CAS RN: 156333-97-0
CAS Name: 1-[(2-iodophenyl)methyl]-4-methylpiperazine
OPENEYE Name: 1-[(2-iodophenyl)methyl]-4-methyl-piperazine
IUPAC Name: 1-[(2-iodophenyl)methyl]-4-methylpiperazine
SYSTEMATIC NAME: 1-[(2-iodanylphenyl)methyl]-4-methyl-piperazine
MOLECULAR FORMULA: C12H17IN2
MOLECULAR WEIGHT: 316.18125
SMILES: CN1CCN(CC1)CC2=CC=CC=C2I
Structure:
CAS RN: 857758-88-4
CAS Name: 3,6-dibromo-1H-quinolin-4-one
OPENEYE Name: 3,6-dibromo-1H-quinolin-4-one
IUPAC Name: 3,6-dibromo-1H-quinolin-4-one
SYSTEMATIC NAME: 3,6-bis(bromanyl)-1H-quinolin-4-one
MOLECULAR FORMULA: C9H5Br2NO
MOLECULAR WEIGHT: 302.9501
SMILES: C1=CC2=C(C=C1Br)C(=O)C(=CN2)Br
Structure:
CAS RN: 4461-38-5
CAS Name: 4-methylsulfonylbenzamide
OPENEYE Name: 4-methylsulfonylbenzamide
IUPAC Name: 4-methylsulfonylbenzamide
SYSTEMATIC NAME: 4-methylsulfonylbenzamide
MOLECULAR FORMULA: C8H9NO3S
MOLECULAR WEIGHT: 199.22696
SMILES: CS(=O)(=O)C1=CC=C(C=C1)C(=O)N
Structure:
CAS RN: 83507-33-9
CAS Name: 3-(phenylmethyl)-3-azabicyclo[3.2.1]octan-8-one
OPENEYE Name: 3-benzyl-3-azabicyclo[3.2.1]octan-8-one
IUPAC Name: 3-benzyl-3-azabicyclo[3.2.1]octan-8-one
SYSTEMATIC NAME: 3-(phenylmethyl)-3-azabicyclo[3.2.1]octan-8-one
MOLECULAR FORMULA: C14H17NO
MOLECULAR WEIGHT: 215.29088
SMILES: C1CC2CN(CC1C2=O)CC3=CC=CC=C3
Structure:
CAS RN: 83732-69-8
CAS Name: benzenesulfonic acid 2,3-dihydro-1H-inden-2-yl ester
OPENEYE Name: indan-2-yl benzenesulfonate
IUPAC Name: 2,3-dihydro-1H-inden-2-yl benzenesulfonate
SYSTEMATIC NAME: 2,3-dihydro-1H-inden-2-yl benzenesulfonate
MOLECULAR FORMULA: C15H14O3S
MOLECULAR WEIGHT: 274.33486
SMILES: C1C(CC2=CC=CC=C21)OS(=O)(=O)C3=CC=CC=C3
Structure:
CAS RN: 58965-50-7
CAS Name: dimethyl-octyl-(phenylmethyl)ammonium bromide
OPENEYE Name: benzyl-dimethyl-octyl-ammonium bromide
IUPAC Name: benzyl-dimethyl-octylazanium bromide
SYSTEMATIC NAME: dimethyl-octyl-(phenylmethyl)azanium bromide
MOLECULAR FORMULA: C17H30BrN
MOLECULAR WEIGHT: 328.3308
SMILES: CCCCCCCC[N+](C)(C)CC1=CC=CC=C1.[Br-]
Structure:
CAS RN: 40389-65-9
CAS Name: 1-[(4-chlorophenyl)methyl]-1,4-diazepane
OPENEYE Name: 1-[(4-chlorophenyl)methyl]-1,4-diazepane
IUPAC Name: 1-[(4-chlorophenyl)methyl]-1,4-diazepane
SYSTEMATIC NAME: 1-[(4-chlorophenyl)methyl]-1,4-diazepane
MOLECULAR FORMULA: C12H17ClN2
MOLECULAR WEIGHT: 224.72978
SMILES: C1CNCCN(C1)CC2=CC=C(C=C2)Cl
Structure:
CAS RN: 108950-25-0
CAS Name: 1-(3,4,5,6-tetrahydro-2H-1,7-benzodioxonin-9-yl)ethanone
OPENEYE Name: 1-(3,4,5,6-tetrahydro-2H-1,7-benzodioxonin-9-yl)ethanone
IUPAC Name: 1-(3,4,5,6-tetrahydro-2H-1,7-benzodioxonin-9-yl)ethanone
SYSTEMATIC NAME: 1-(3,4,5,6-tetrahydro-2H-1,7-benzodioxonin-9-yl)ethanone
MOLECULAR FORMULA: C13H16O3
MOLECULAR WEIGHT: 220.26434
SMILES: CC(=O)C1=CC2=C(C=C1)OCCCCCO2
Structure:
CAS RN: 80012-69-7
CAS Name: 11H-benzo[c][1]benzazepine-6-carbonitrile
OPENEYE Name: 11H-benzo[c][1]benzazepine-6-carbonitrile
IUPAC Name: 11H-benzo[c][1]benzazepine-6-carbonitrile
SYSTEMATIC NAME: 11H-benzo[c][1]benzazepine-6-carbonitrile
MOLECULAR FORMULA: C15H10N2
MOLECULAR WEIGHT: 218.2533
SMILES: C1C2=CC=CC=C2C(=NC3=CC=CC=C31)C#N
Structure:
CAS RN: 223142-88-9
CAS Name: 4-acetyl-1-piperazinecarboxaldehyde
OPENEYE Name: 4-acetylpiperazine-1-carbaldehyde
IUPAC Name: 4-acetylpiperazine-1-carbaldehyde
SYSTEMATIC NAME: 4-ethanoylpiperazine-1-carbaldehyde
MOLECULAR FORMULA: C7H12N2O2
MOLECULAR WEIGHT: 156.18238
SMILES: CC(=O)N1CCN(CC1)C=O
Structure:
CAS RN: 6939-89-5
CAS Name: ammonia; 2-sulfobenzoic acid
OPENEYE Name: ammonia; 2-sulfobenzoic acid
IUPAC Name: azane; 2-sulfobenzoic acid
SYSTEMATIC NAME: azane; 2-sulfobenzoic acid
MOLECULAR FORMULA: C7H9NO5S
MOLECULAR WEIGHT: 219.21506
SMILES: C1=CC=C(C(=C1)C(=O)O)S(=O)(=O)O.N
Structure:
CAS RN: 126149-77-7
CAS Name: 4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid methyl ester
OPENEYE Name: methyl 4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
IUPAC Name: methyl 4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
SYSTEMATIC NAME: methyl 4-azanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
MOLECULAR FORMULA: C8H8N4O2
MOLECULAR WEIGHT: 192.17472
SMILES: COC(=O)C1=CNC2=C1C(=NC=N2)N
Structure:
CAS RN: 91991-82-1
CAS Name: 4-chloro-2-(trichloromethyl)-6-(trifluoromethyl)quinoline
OPENEYE Name: 4-chloro-2-(trichloromethyl)-6-(trifluoromethyl)quinoline
IUPAC Name: 4-chloro-2-(trichloromethyl)-6-(trifluoromethyl)quinoline
SYSTEMATIC NAME: 4-chloranyl-2-(trichloromethyl)-6-(trifluoromethyl)quinoline
MOLECULAR FORMULA: C11H4Cl4F3N
MOLECULAR WEIGHT: 348.96337
SMILES: C1=CC2=C(C=C1C(F)(F)F)C(=CC(=N2)C(Cl)(Cl)Cl)Cl
Structure:
CAS RN: 91991-86-5
CAS Name: 4-chloro-8-methyl-2-(trichloromethyl)quinoline
OPENEYE Name: 4-chloro-8-methyl-2-(trichloromethyl)quinoline
IUPAC Name: 4-chloro-8-methyl-2-(trichloromethyl)quinoline
SYSTEMATIC NAME: 4-chloranyl-8-methyl-2-(trichloromethyl)quinoline
MOLECULAR FORMULA: C11H7Cl4N
MOLECULAR WEIGHT: 294.99198
SMILES: CC1=CC=CC2=C1N=C(C=C2Cl)C(Cl)(Cl)Cl
Structure:
CAS RN: 57411-19-5
CAS Name: chloro-(2-phenyldiazenylphenyl)mercury
OPENEYE Name: chloro-(2-phenylazophenyl)mercury
IUPAC Name: chloro-(2-phenyldiazenylphenyl)mercury
SYSTEMATIC NAME: chloranyl-(2-phenyldiazenylphenyl)mercury
MOLECULAR FORMULA: C12H9ClHgN2
MOLECULAR WEIGHT: 417.25626
SMILES: C1=CC=C(C=C1)N=NC2=CC=CC=C2[Hg]Cl
Structure:
CAS RN: 56965-26-5
CAS Name: 2-tert-butyl-5-methoxy-4,4-dimethyl-5-phenyloxazole hydrochloride
OPENEYE Name: 2-tert-butyl-5-methoxy-4,4-dimethyl-5-phenyl-oxazole hydrochloride
IUPAC Name: 2-tert-butyl-5-methoxy-4,4-dimethyl-5-phenyl-1,3-oxazole hydrochloride
SYSTEMATIC NAME: 2-tert-butyl-5-methoxy-4,4-dimethyl-5-phenyl-1,3-oxazole hydrochloride
MOLECULAR FORMULA: C16H24ClNO2
MOLECULAR WEIGHT: 297.82026
SMILES: CC1(C(OC(=N1)C(C)(C)C)(C2=CC=CC=C2)OC)C.Cl
Structure:
CAS RN: 56965-25-4
CAS Name: 5-methoxy-4,4-dimethyl-5-phenyl-2-(phenylmethyl)oxazole hydrochloride
OPENEYE Name: 2-benzyl-5-methoxy-4,4-dimethyl-5-phenyl-oxazole hydrochloride
IUPAC Name: 2-benzyl-5-methoxy-4,4-dimethyl-5-phenyl-1,3-oxazole hydrochloride
SYSTEMATIC NAME: 5-methoxy-4,4-dimethyl-5-phenyl-2-(phenylmethyl)-1,3-oxazole hydrochloride
MOLECULAR FORMULA: C19H22ClNO2
MOLECULAR WEIGHT: 331.83648
SMILES: CC1(C(OC(=N1)CC2=CC=CC=C2)(C3=CC=CC=C3)OC)C.Cl
Structure:
CAS RN: 56965-24-3
CAS Name: 5-methoxy-2,4,4-trimethyl-5-phenyloxazole hydrochloride
OPENEYE Name: 5-methoxy-2,4,4-trimethyl-5-phenyl-oxazole hydrochloride
IUPAC Name: 5-methoxy-2,4,4-trimethyl-5-phenyl-1,3-oxazole hydrochloride
SYSTEMATIC NAME: 5-methoxy-2,4,4-trimethyl-5-phenyl-1,3-oxazole hydrochloride
MOLECULAR FORMULA: C13H18ClNO2
MOLECULAR WEIGHT: 255.74052
SMILES: CC1=NC(C(O1)(C2=CC=CC=C2)OC)(C)C.Cl
Structure:
CAS RN: 56071-16-0
CAS Name: 7,8-dimethyl-4-(4-morpholinyl)-3,4-dihydro-2H-1-benzoxepin-5-one hydrochloride
OPENEYE Name: 7,8-dimethyl-4-morpholino-3,4-dihydro-2H-1-benzoxepin-5-one hydrochloride
IUPAC Name: 7,8-dimethyl-4-morpholin-4-yl-3,4-dihydro-2H-1-benzoxepin-5-one hydrochloride
SYSTEMATIC NAME: 7,8-dimethyl-4-morpholin-4-yl-3,4-dihydro-2H-1-benzoxepin-5-one hydrochloride
MOLECULAR FORMULA: C16H22ClNO3
MOLECULAR WEIGHT: 311.80378
SMILES: CC1=C(C=C2C(=C1)C(=O)C(CCO2)N3CCOCC3)C.Cl
Structure:
CAS RN: 27371-06-8
CAS Name: 2-methyl-1-phenylmethoxypyridin-1-ium bromide
OPENEYE Name: 1-benzyloxy-2-methyl-pyridin-1-ium bromide
IUPAC Name: 2-methyl-1-phenylmethoxypyridin-1-ium bromide
SYSTEMATIC NAME: 2-methyl-1-phenylmethoxy-pyridin-1-ium bromide
MOLECULAR FORMULA: C13H14BrNO
MOLECULAR WEIGHT: 280.16036
SMILES: CC1=CC=CC=[N+]1OCC2=CC=CC=C2.[Br-]
Structure:
CAS RN: 132451-28-6
CAS Name: (5-methyl-2-phenyl-4-oxazolyl)methanamine
OPENEYE Name: (5-methyl-2-phenyl-oxazol-4-yl)methanamine
IUPAC Name: (5-methyl-2-phenyl-1,3-oxazol-4-yl)methanamine
SYSTEMATIC NAME: (5-methyl-2-phenyl-1,3-oxazol-4-yl)methanamine
MOLECULAR FORMULA: C11H12N2O
MOLECULAR WEIGHT: 188.22578
SMILES: CC1=C(N=C(O1)C2=CC=CC=C2)CN
Structure:
CAS RN: 49668-99-7
CAS Name: 6-(chloromethyl)-2-pyridinecarboxylic acid ethyl ester
OPENEYE Name: ethyl 6-(chloromethyl)pyridine-2-carboxylate
IUPAC Name: ethyl 6-(chloromethyl)pyridine-2-carboxylate
SYSTEMATIC NAME: ethyl 6-(chloromethyl)pyridine-2-carboxylate
MOLECULAR FORMULA: C9H10ClNO2
MOLECULAR WEIGHT: 199.6342
SMILES: CCOC(=O)C1=NC(=CC=C1)CCl
Structure:
CAS RN: 16133-22-5
CAS Name: 3-(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)propanoic acid
OPENEYE Name: 3-(4-formyl-5-hydroxy-6-methyl-3-pyridyl)propanoic acid
IUPAC Name: 3-(4-formyl-5-hydroxy-6-methylpyridin-3-yl)propanoic acid
SYSTEMATIC NAME: 3-(4-methanoyl-6-methyl-5-oxidanyl-pyridin-3-yl)propanoic acid
MOLECULAR FORMULA: C10H11NO4
MOLECULAR WEIGHT: 209.19864
SMILES: CC1=NC=C(C(=C1O)C=O)CCC(=O)O
Structure:
CAS RN: 138335-21-4
CAS Name: 1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-methyl-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
OPENEYE Name: 1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-methyl-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
IUPAC Name: 1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-methyl-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
SYSTEMATIC NAME: 1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-methyl-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
MOLECULAR FORMULA: C23H27F3N2O2
MOLECULAR WEIGHT: 420.46789
SMILES: CC1C(CC2=C(C=CC=C2N(C1=O)CCN(C)C)C(F)(F)F)C3=CC=C(C=C3)OC
Structure:
CAS RN: 103424-74-4
CAS Name: 2-[[2-[[4-amino-2-[[2-[[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxoethyl]amino]-1-oxopropyl]amino]-3-methyl-1-oxobutyl]amino]-3-methyl-1-oxobutyl]amino]-1,4-dioxobutyl]amino]-3-carboxy-1-oxopropyl]amino]-4-methylpentanoic acid
OPENEYE Name: 2-[[2-[[4-amino-2-[[2-[[2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]propanoylamino]-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]-4-oxo-butanoyl]amino]-3-carboxy-propanoyl]amino]-4-methyl-pentanoic acid
IUPAC Name: 2-[[2-[[4-amino-2-[[2-[[2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
SYSTEMATIC NAME: 2-[[2-[[4-azanyl-2-[[2-[[2-[2-[2-[[2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]ethanoylamino]propanoylamino]-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]-4-oxidanylidene-butanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-4-methyl-pentanoic ac
MOLECULAR FORMULA: C38H59N9O13
MOLECULAR WEIGHT: 849.92756
SMILES: CC(C)CC(C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)N)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)CNC(=O)C(CC1=CC=C(C=C1)O)N
Structure:
CAS RN: 12019-69-1
CAS Name: copper; tin
OPENEYE Name: copper; tin
IUPAC Name: copper; tin
SYSTEMATIC NAME: copper; tin
MOLECULAR FORMULA: Cu6Sn5
MOLECULAR WEIGHT: 974.826
SMILES: [Cu].[Cu].[Cu].[Cu].[Cu].[Cu].[Sn].[Sn].[Sn].[Sn].[Sn]
Structure:
CAS RN: 13864-02-3
CAS Name: cerium trihydride
OPENEYE Name: cerium trihydride
IUPAC Name: cerium trihydride
SYSTEMATIC NAME: cerium trihydride
MOLECULAR FORMULA: CeH3
MOLECULAR WEIGHT: 143.13982
SMILES: [CeH3]
Structure:
CAS RN: 7408-41-5
CAS Name: benzoic acid (5-azido-3,4-dibenzoyloxy-2-oxolanyl)methyl ester
OPENEYE Name: (5-azido-3,4-dibenzoyloxy-tetrahydrofuran-2-yl)methyl benzoate
IUPAC Name: (5-azido-3,4-dibenzoyloxyoxolan-2-yl)methyl benzoate
SYSTEMATIC NAME: [5-azido-3,4-bis(phenylcarbonyloxy)oxolan-2-yl]methyl benzoate
MOLECULAR FORMULA: C26H21N3O7
MOLECULAR WEIGHT: 487.46084
SMILES: C1=CC=C(C=C1)C(=O)OCC2C(C(C(O2)N=[N+]=[N-])OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4
Structure:
CAS RN: 103339-65-7
CAS Name: 2-chloro-3,4-dihydroxybenzoic acid
OPENEYE Name: 2-chloro-3,4-dihydroxy-benzoic acid
IUPAC Name: 2-chloro-3,4-dihydroxybenzoic acid
SYSTEMATIC NAME: 2-chloranyl-3,4-bis(oxidanyl)benzoic acid
MOLECULAR FORMULA: C7H5ClO4
MOLECULAR WEIGHT: 188.5652
SMILES: C1=CC(=C(C(=C1C(=O)O)Cl)O)O
Structure:
CAS RN: 12593-60-1
CAS Name: diammonium; dihydrogen phosphate; hydrogen sulfate
OPENEYE Name: diammonium; dihydrogen phosphate; hydrogen sulfate
IUPAC Name: diazanium; dihydrogen phosphate; hydrogen sulfate
SYSTEMATIC NAME: diazanium; dihydrogen phosphate; hydrogen sulfate
MOLECULAR FORMULA: H11N2O8PS
MOLECULAR WEIGHT: 230.134701
SMILES: [NH4+].[NH4+].OP(=O)(O)[O-].OS(=O)(=O)[O-]
Structure:
CAS RN: 95500-17-7
CAS Name: diammonium; dihydrogen phosphate; hydrogen sulfate
OPENEYE Name: diammonium; dihydrogen phosphate; hydrogen sulfate
IUPAC Name: diazanium; dihydrogen phosphate; hydrogen sulfate
SYSTEMATIC NAME: diazanium; dihydrogen phosphate; hydrogen sulfate
MOLECULAR FORMULA: H11N2O8PS
MOLECULAR WEIGHT: 230.134701
SMILES: [NH4+].[NH4+].OP(=O)(O)[O-].OS(=O)(=O)[O-]
Structure:
CAS RN: 154970-45-3
CAS Name: 5-bicyclo[2.2.1]hept-2-enecarboxylic acid tert-butyl ester
OPENEYE Name: tert-butyl bicyclo[2.2.1]hept-2-ene-5-carboxylate
IUPAC Name: tert-butyl bicyclo[2.2.1]hept-2-ene-5-carboxylate
SYSTEMATIC NAME: tert-butyl bicyclo[2.2.1]hept-2-ene-5-carboxylate
MOLECULAR FORMULA: C12H18O2
MOLECULAR WEIGHT: 194.27012
SMILES: CC(C)(C)OC(=O)C1CC2CC1C=C2
Structure:
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