CAS RN: 30510-18-0
CAS Name: 3-oxo-3-(3-pyridinyl)propanenitrile
OPENEYE Name: 3-oxo-3-(3-pyridyl)propanenitrile
IUPAC Name: 3-oxo-3-pyridin-3-ylpropanenitrile
SYSTEMATIC NAME: 3-oxidanylidene-3-pyridin-3-yl-propanenitrile
MOLECULAR FORMULA: C8H6N2O
MOLECULAR WEIGHT: 146.14604
SMILES: C1=CC(=CN=C1)C(=O)CC#N
Structure:
CAS RN: 103440-00-2
CAS Name: 4-[(4-bromophenyl)sulfonylmethyl]-3-nitrobenzoic acid
OPENEYE Name: 4-[(4-bromophenyl)sulfonylmethyl]-3-nitro-benzoic acid
IUPAC Name: 4-[(4-bromophenyl)sulfonylmethyl]-3-nitrobenzoic acid
SYSTEMATIC NAME: 4-[(4-bromophenyl)sulfonylmethyl]-3-nitro-benzoic acid
MOLECULAR FORMULA: C14H10BrNO6S
MOLECULAR WEIGHT: 400.2013
SMILES: C1=CC(=CC=C1S(=O)(=O)CC2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-])Br
Structure:
CAS RN: 25373-56-2
CAS Name: [2-(1-imidazolyl)phenyl]methanol
OPENEYE Name: (2-imidazol-1-ylphenyl)methanol
IUPAC Name: (2-imidazol-1-ylphenyl)methanol
SYSTEMATIC NAME: (2-imidazol-1-ylphenyl)methanol
MOLECULAR FORMULA: C10H10N2O
MOLECULAR WEIGHT: 174.1992
SMILES: C1=CC=C(C(=C1)CO)N2C=CN=C2
Structure:
CAS RN: 139488-44-1
CAS Name: 2-mercapto-1-(4-methoxyphenyl)ethanone
OPENEYE Name: 1-(4-methoxyphenyl)-2-sulfanyl-ethanone
IUPAC Name: 1-(4-methoxyphenyl)-2-sulfanylethanone
SYSTEMATIC NAME: 1-(4-methoxyphenyl)-2-sulfanyl-ethanone
MOLECULAR FORMULA: C9H10O2S
MOLECULAR WEIGHT: 182.2395
SMILES: COC1=CC=C(C=C1)C(=O)CS
Structure:
CAS RN: 73267-74-0
CAS Name: 5-bromo-2-(2-methylphenoxy)pyrimidine
OPENEYE Name: 5-bromo-2-(2-methylphenoxy)pyrimidine
IUPAC Name: 5-bromo-2-(2-methylphenoxy)pyrimidine
SYSTEMATIC NAME: 5-bromanyl-2-(2-methylphenoxy)pyrimidine
MOLECULAR FORMULA: C11H9BrN2O
MOLECULAR WEIGHT: 265.10596
SMILES: CC1=CC=CC=C1OC2=NC=C(C=N2)Br
Structure:
CAS RN: 137397-56-9
CAS Name: 3-[18-(2-carboxyethyl)-7-ethenyl-12-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,13,17-tetramethyl-2-porphyrin-21,23-diidyl]propanoic acid; iron(2+)
OPENEYE Name: ferrous 3-[18-(2-carboxyethyl)-12-[(4E,8E)-1-hydroxy-5,9,13-trimethyl-tetradeca-4,8,12-trienyl]-3,8,13,17-tetramethyl-7-vinyl-porphyrin-21,23-diid-2-yl]propanoic acid
IUPAC Name: 3-[18-(2-carboxyethyl)-7-ethenyl-12-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid; iron(2+)
SYSTEMATIC NAME: 3-[7-ethenyl-18-(3-hydroxy-3-oxopropyl)-3,8,13,17-tetramethyl-12-[(4E,8E)-5,9,13-trimethyl-1-oxidanyl-tetradeca-4,8,12-trienyl]porphyrin-21,23-diid-2-yl]propanoic acid; iron(2+)
MOLECULAR FORMULA: C49H58FeN4O5
MOLECULAR WEIGHT: 838.85362
SMILES: CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)C(CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O)C)C(=C3CCC(=O)O)C)CCC(=O)O.[Fe+2]
Structure:
CAS RN: 72299-67-3
CAS Name: 1,2,3,4-tetrahydroisoquinolin-6-amine
OPENEYE Name: 1,2,3,4-tetrahydroisoquinolin-6-amine
IUPAC Name: 1,2,3,4-tetrahydroisoquinolin-6-amine
SYSTEMATIC NAME: 1,2,3,4-tetrahydroisoquinolin-6-amine
MOLECULAR FORMULA: C9H12N2
MOLECULAR WEIGHT: 148.20498
SMILES: C1CNCC2=C1C=C(C=C2)N
Structure:
CAS RN: 137013-29-7
CAS Name: (E)-3-(3-chlorophenyl)-2-formamido-2-propenoic acid ethyl ester
OPENEYE Name: ethyl (E)-3-(3-chlorophenyl)-2-formamido-prop-2-enoate
IUPAC Name: ethyl (E)-3-(3-chlorophenyl)-2-formamidoprop-2-enoate
SYSTEMATIC NAME: ethyl (E)-3-(3-chlorophenyl)-2-formamido-prop-2-enoate
MOLECULAR FORMULA: C12H12ClNO3
MOLECULAR WEIGHT: 253.68158
SMILES: CCOC(=O)/C(=C\C1=CC(=CC=C1)Cl)/NC=O
Structure:
CAS RN: 136986-62-4
CAS Name: (E)-3-(4-chlorophenyl)-2-formamido-2-propenoic acid ethyl ester
OPENEYE Name: ethyl (E)-3-(4-chlorophenyl)-2-formamido-prop-2-enoate
IUPAC Name: ethyl (E)-3-(4-chlorophenyl)-2-formamidoprop-2-enoate
SYSTEMATIC NAME: ethyl (E)-3-(4-chlorophenyl)-2-formamido-prop-2-enoate
MOLECULAR FORMULA: C12H12ClNO3
MOLECULAR WEIGHT: 253.68158
SMILES: CCOC(=O)/C(=C\C1=CC=C(C=C1)Cl)/NC=O
Structure:
CAS RN: 136986-61-3
CAS Name: (E)-2-formamido-3-(3-nitrophenyl)-2-propenoic acid ethyl ester
OPENEYE Name: ethyl (E)-2-formamido-3-(3-nitrophenyl)prop-2-enoate
IUPAC Name: ethyl (E)-2-formamido-3-(3-nitrophenyl)prop-2-enoate
SYSTEMATIC NAME: ethyl (E)-2-formamido-3-(3-nitrophenyl)prop-2-enoate
MOLECULAR FORMULA: C12H12N2O5
MOLECULAR WEIGHT: 264.23408
SMILES: CCOC(=O)/C(=C\C1=CC(=CC=C1)[N+](=O)[O-])/NC=O
Structure:
CAS RN: 136986-60-2
CAS Name: (E)-2-formamido-3-(4-nitrophenyl)-2-propenoic acid ethyl ester
OPENEYE Name: ethyl (E)-2-formamido-3-(4-nitrophenyl)prop-2-enoate
IUPAC Name: ethyl (E)-2-formamido-3-(4-nitrophenyl)prop-2-enoate
SYSTEMATIC NAME: ethyl (E)-2-formamido-3-(4-nitrophenyl)prop-2-enoate
MOLECULAR FORMULA: C12H12N2O5
MOLECULAR WEIGHT: 264.23408
SMILES: CCOC(=O)/C(=C\C1=CC=C(C=C1)[N+](=O)[O-])/NC=O
Structure:
CAS RN: 136986-59-9
CAS Name: (E)-2-formamido-3-(4-methoxyphenyl)-2-propenoic acid ethyl ester
OPENEYE Name: ethyl (E)-2-formamido-3-(4-methoxyphenyl)prop-2-enoate
IUPAC Name: ethyl (E)-2-formamido-3-(4-methoxyphenyl)prop-2-enoate
SYSTEMATIC NAME: ethyl (E)-2-formamido-3-(4-methoxyphenyl)prop-2-enoate
MOLECULAR FORMULA: C13H15NO4
MOLECULAR WEIGHT: 249.2625
SMILES: CCOC(=O)/C(=C\C1=CC=C(C=C1)OC)/NC=O
Structure:
CAS RN: 100100-61-6
CAS Name: 1-[(4aR,6R,7aS)-2-methoxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphorin-6-yl]-5-iodopyrimidine-2,4-dione
OPENEYE Name: 1-[(4aR,6R,7aS)-2-methoxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-iodo-pyrimidine-2,4-dione
IUPAC Name: 1-[(4aR,6R,7aS)-2-methoxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-iodopyrimidine-2,4-dione
SYSTEMATIC NAME: 1-[(4aR,6R,7aS)-2-methoxy-2-oxidanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-iodanyl-pyrimidine-2,4-dione
MOLECULAR FORMULA: C10H12IN2O7P
MOLECULAR WEIGHT: 430.089711
SMILES: COP1(=O)OC[C@@H]2[C@@H](O1)C[C@@H](O2)N3C=C(C(=O)NC3=O)I
Structure:
CAS RN: 13432-82-1
CAS Name: 4-hydroxy-3,5-dimethylbenzenesulfonyl chloride
OPENEYE Name: 4-hydroxy-3,5-dimethyl-benzenesulfonyl chloride
IUPAC Name: 4-hydroxy-3,5-dimethylbenzenesulfonyl chloride
SYSTEMATIC NAME: 3,5-dimethyl-4-oxidanyl-benzenesulfonyl chloride
MOLECULAR FORMULA: C8H9ClO3S
MOLECULAR WEIGHT: 220.67326
SMILES: CC1=CC(=CC(=C1O)C)S(=O)(=O)Cl
Structure:
CAS RN: 109678-33-3
CAS Name: 2-[[2,2-bis(bromomethyl)-3-hydroxypropoxy]methyl]-3-bromo-2-(bromomethyl)-1-propanol
OPENEYE Name: 2-[[2,2-bis(bromomethyl)-3-hydroxy-propoxy]methyl]-3-bromo-2-(bromomethyl)propan-1-ol
IUPAC Name: 2-[[2,2-bis(bromomethyl)-3-hydroxypropoxy]methyl]-3-bromo-2-(bromomethyl)propan-1-ol
SYSTEMATIC NAME: 2-[[2,2-bis(bromomethyl)-3-oxidanyl-propoxy]methyl]-3-bromanyl-2-(bromomethyl)propan-1-ol
MOLECULAR FORMULA: C10H18Br4O3
MOLECULAR WEIGHT: 505.86412
SMILES: C(C(COCC(CO)(CBr)CBr)(CBr)CBr)O
Structure:
CAS RN: 135718-53-5
CAS Name: 2,6-dichloroimidazo[2,1-b]thiazole
OPENEYE Name: 2,6-dichloroimidazo[2,1-b]thiazole
IUPAC Name: 2,6-dichloroimidazo[2,1-b][1,3]thiazole
SYSTEMATIC NAME: 2,6-bis(chloranyl)imidazo[2,1-b][1,3]thiazole
MOLECULAR FORMULA: C5H2Cl2N2S
MOLECULAR WEIGHT: 193.05378
SMILES: C1=C(N=C2N1C=C(S2)Cl)Cl
Structure:
CAS RN: 137110-41-9
CAS Name: 3,8-dimethyl-2-quinolinamine
OPENEYE Name: 3,8-dimethylquinolin-2-amine
IUPAC Name: 3,8-dimethylquinolin-2-amine
SYSTEMATIC NAME: 3,8-dimethylquinolin-2-amine
MOLECULAR FORMULA: C11H12N2
MOLECULAR WEIGHT: 172.22638
SMILES: CC1=CC=CC2=CC(=C(N=C12)N)C
Structure:
CAS RN: 137110-39-5
CAS Name: 3,6-dimethyl-2-quinolinamine
OPENEYE Name: 3,6-dimethylquinolin-2-amine
IUPAC Name: 3,6-dimethylquinolin-2-amine
SYSTEMATIC NAME: 3,6-dimethylquinolin-2-amine
MOLECULAR FORMULA: C11H12N2
MOLECULAR WEIGHT: 172.22638
SMILES: CC1=CC2=CC(=C(N=C2C=C1)N)C
Structure:
CAS RN: 132118-32-2
CAS Name: 2,6-dichloro-3-methylquinoline
OPENEYE Name: 2,6-dichloro-3-methyl-quinoline
IUPAC Name: 2,6-dichloro-3-methylquinoline
SYSTEMATIC NAME: 2,6-bis(chloranyl)-3-methyl-quinoline
MOLECULAR FORMULA: C10H7Cl2N
MOLECULAR WEIGHT: 212.07528
SMILES: CC1=C(N=C2C=CC(=CC2=C1)Cl)Cl
Structure:
CAS RN: 108097-04-7
CAS Name: 2-chloro-3,8-dimethylquinoline
OPENEYE Name: 2-chloro-3,8-dimethyl-quinoline
IUPAC Name: 2-chloro-3,8-dimethylquinoline
SYSTEMATIC NAME: 2-chloranyl-3,8-dimethyl-quinoline
MOLECULAR FORMULA: C11H10ClN
MOLECULAR WEIGHT: 191.6568
SMILES: CC1=CC=CC2=CC(=C(N=C12)Cl)C
Structure:
CAS RN: 132118-28-6
CAS Name: 2-chloro-3,6-dimethylquinoline
OPENEYE Name: 2-chloro-3,6-dimethyl-quinoline
IUPAC Name: 2-chloro-3,6-dimethylquinoline
SYSTEMATIC NAME: 2-chloranyl-3,6-dimethyl-quinoline
MOLECULAR FORMULA: C11H10ClN
MOLECULAR WEIGHT: 191.6568
SMILES: CC1=CC2=CC(=C(N=C2C=C1)Cl)C
Structure:
CAS RN: 137832-56-5
CAS Name: 4-amino-5-iodo-2-methoxybenzoic acid methyl ester
OPENEYE Name: methyl 4-amino-5-iodo-2-methoxy-benzoate
IUPAC Name: methyl 4-amino-5-iodo-2-methoxybenzoate
SYSTEMATIC NAME: methyl 4-azanyl-5-iodanyl-2-methoxy-benzoate
MOLECULAR FORMULA: C9H10INO3
MOLECULAR WEIGHT: 307.08507
SMILES: COC1=CC(=C(C=C1C(=O)OC)I)N
Structure:
CAS RN: 132844-48-5
CAS Name: N-cyclopropylcarbamic acid tert-butyl ester
OPENEYE Name: tert-butyl N-cyclopropylcarbamate
IUPAC Name: tert-butyl N-cyclopropylcarbamate
SYSTEMATIC NAME: tert-butyl N-cyclopropylcarbamate
MOLECULAR FORMULA: C8H15NO2
MOLECULAR WEIGHT: 157.2102
SMILES: CC(C)(C)OC(=O)NC1CC1
Structure:
CAS RN: 136866-27-8
CAS Name: 3,5-dichloro-2-pyrazinecarboxaldehyde
OPENEYE Name: 3,5-dichloropyrazine-2-carbaldehyde
IUPAC Name: 3,5-dichloropyrazine-2-carbaldehyde
SYSTEMATIC NAME: 3,5-bis(chloranyl)pyrazine-2-carbaldehyde
MOLECULAR FORMULA: C5H2Cl2N2O
MOLECULAR WEIGHT: 176.98818
SMILES: C1=C(N=C(C(=N1)C=O)Cl)Cl
Structure:
CAS RN: 134682-54-5
CAS Name: 1,3-dihydropyrrolo[3,2-c]pyridin-2-one
OPENEYE Name: 1,3-dihydropyrrolo[3,2-c]pyridin-2-one
IUPAC Name: 1,3-dihydropyrrolo[3,2-c]pyridin-2-one
SYSTEMATIC NAME: 1,3-dihydropyrrolo[3,2-c]pyridin-2-one
MOLECULAR FORMULA: C7H6N2O
MOLECULAR WEIGHT: 134.13534
SMILES: C1C2=C(C=CN=C2)NC1=O
Structure:
CAS RN: 135482-70-1
CAS Name: 4-(2-aminoethyl)benzoic acid tert-butyl ester
OPENEYE Name: tert-butyl 4-(2-aminoethyl)benzoate
IUPAC Name: tert-butyl 4-(2-aminoethyl)benzoate
SYSTEMATIC NAME: tert-butyl 4-(2-azanylethyl)benzoate
MOLECULAR FORMULA: C13H19NO2
MOLECULAR WEIGHT: 221.29546
SMILES: CC(C)(C)OC(=O)C1=CC=C(C=C1)CCN
Structure:
CAS RN: 110046-25-8
CAS Name: 4-[[(4-bromophenyl)thio]methyl]benzoic acid
OPENEYE Name: 4-[(4-bromophenyl)sulfanylmethyl]benzoic acid
IUPAC Name: 4-[(4-bromophenyl)sulfanylmethyl]benzoic acid
SYSTEMATIC NAME: 4-[(4-bromophenyl)sulfanylmethyl]benzoic acid
MOLECULAR FORMULA: C14H11BrO2S
MOLECULAR WEIGHT: 323.20494
SMILES: C1=CC(=CC=C1CSC2=CC=C(C=C2)Br)C(=O)O
Structure:
CAS RN: 15998-99-9
CAS Name: 6-sulfanylidene-1,3-diazinane-2,4-dione
OPENEYE Name: 6-thioxohexahydropyrimidine-2,4-dione
IUPAC Name: 6-sulfanylidene-1,3-diazinane-2,4-dione
SYSTEMATIC NAME: 6-sulfanylidene-1,3-diazinane-2,4-dione
MOLECULAR FORMULA: C4H4N2O2S
MOLECULAR WEIGHT: 144.15176
SMILES: C1C(=O)NC(=O)NC1=S
Structure:
CAS RN: 4498-72-0
CAS Name: 1-(1H-indazol-3-yl)ethanone
OPENEYE Name: 1-(1H-indazol-3-yl)ethanone
IUPAC Name: 1-(1H-indazol-3-yl)ethanone
SYSTEMATIC NAME: 1-(1H-indazol-3-yl)ethanone
MOLECULAR FORMULA: C9H8N2O
MOLECULAR WEIGHT: 160.17262
SMILES: CC(=O)C1=NNC2=CC=CC=C21
Structure:
CAS RN: 41252-79-3
CAS Name: 2-chloro-2-(4-chlorophenyl)ethanol
OPENEYE Name: 2-chloro-2-(4-chlorophenyl)ethanol
IUPAC Name: 2-chloro-2-(4-chlorophenyl)ethanol
SYSTEMATIC NAME: 2-chloranyl-2-(4-chlorophenyl)ethanol
MOLECULAR FORMULA: C8H8Cl2O
MOLECULAR WEIGHT: 191.05452
SMILES: C1=CC(=CC=C1C(CO)Cl)Cl
Structure:
CAS RN: 73328-71-9
CAS Name: 1-(2,6-dichloro-4-hydroxyphenyl)-3H-indol-2-one
OPENEYE Name: 1-(2,6-dichloro-4-hydroxy-phenyl)indolin-2-one
IUPAC Name: 1-(2,6-dichloro-4-hydroxyphenyl)-3H-indol-2-one
SYSTEMATIC NAME: 1-[2,6-bis(chloranyl)-4-oxidanyl-phenyl]-3H-indol-2-one
MOLECULAR FORMULA: C14H9Cl2NO2
MOLECULAR WEIGHT: 294.13276
SMILES: C1C2=CC=CC=C2N(C1=O)C3=C(C=C(C=C3Cl)O)Cl
Structure:
CAS RN: 3624-68-8
CAS Name: (6E)-6-[(5-chloro-2-hydroxy-4-sulfophenyl)hydrazinylidene]-5-oxo-1-naphthalenesulfonic acid
OPENEYE Name: (6E)-6-[(5-chloro-2-hydroxy-4-sulfo-phenyl)hydrazono]-5-oxo-naphthalene-1-sulfonic acid
IUPAC Name: (6E)-6-[(5-chloro-2-hydroxy-4-sulfophenyl)hydrazinylidene]-5-oxonaphthalene-1-sulfonic acid
SYSTEMATIC NAME: (6E)-6-[(5-chloranyl-2-oxidanyl-4-sulfo-phenyl)hydrazinylidene]-5-oxidanylidene-naphthalene-1-sulfonic acid
MOLECULAR FORMULA: C16H11ClN2O8S2
MOLECULAR WEIGHT: 458.85014
SMILES: C1=CC2=C(C=C/C(=N\NC3=CC(=C(C=C3O)S(=O)(=O)O)Cl)/C2=O)C(=C1)S(=O)(=O)O
Structure:
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