CAS RN: 107657-60-3
CAS Name: 1-butyl-4,5-dioxo-3-pyrrolidinecarbonitrile
OPENEYE Name: 1-butyl-4,5-dioxo-pyrrolidine-3-carbonitrile
IUPAC Name: 1-butyl-4,5-dioxopyrrolidine-3-carbonitrile
SYSTEMATIC NAME: 1-butyl-4,5-bis(oxidanylidene)pyrrolidine-3-carbonitrile
MOLECULAR FORMULA: C9H12N2O2
MOLECULAR WEIGHT: 180.20378
SMILES: CCCCN1CC(C(=O)C1=O)C#N
Structure:
CAS RN: 1076-55-7
CAS Name: 1-(2-methylpropyl)-4,5-dioxo-3-pyrrolidinecarbonitrile
OPENEYE Name: 1-isobutyl-4,5-dioxo-pyrrolidine-3-carbonitrile
IUPAC Name: 1-(2-methylpropyl)-4,5-dioxopyrrolidine-3-carbonitrile
SYSTEMATIC NAME: 1-(2-methylpropyl)-4,5-bis(oxidanylidene)pyrrolidine-3-carbonitrile
MOLECULAR FORMULA: C9H12N2O2
MOLECULAR WEIGHT: 180.20378
SMILES: CC(C)CN1CC(C(=O)C1=O)C#N
Structure:
CAS RN: 559-74-0
CAS Name: 4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one
OPENEYE Name: 4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one
IUPAC Name: 4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one
SYSTEMATIC NAME: 4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one
MOLECULAR FORMULA: C30H50O
MOLECULAR WEIGHT: 426.7174
SMILES: CC1C(=O)CCC2C1(CCC3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C)C)C)C)C)C
Structure:
CAS RN: 7402-28-0
CAS Name: propanoic acid [4-(1-oxopropoxy)phenyl] ester
OPENEYE Name: (4-propanoyloxyphenyl) propanoate
IUPAC Name: (4-propanoyloxyphenyl) propanoate
SYSTEMATIC NAME: (4-propanoyloxyphenyl) propanoate
MOLECULAR FORMULA: C12H14O4
MOLECULAR WEIGHT: 222.23716
SMILES: CCC(=O)OC1=CC=C(C=C1)OC(=O)CC
Structure:
CAS RN: 99396-19-7
CAS Name: propanoic acid [4-(1-oxopropoxy)phenyl] ester
OPENEYE Name: (4-propanoyloxyphenyl) propanoate
IUPAC Name: (4-propanoyloxyphenyl) propanoate
SYSTEMATIC NAME: (4-propanoyloxyphenyl) propanoate
MOLECULAR FORMULA: C12H14O4
MOLECULAR WEIGHT: 222.23716
SMILES: CCC(=O)OC1=CC=C(C=C1)OC(=O)CC
Structure:
CAS RN: 7402-16-6
CAS Name: 8-amino-6-quinolinol
OPENEYE Name: 8-aminoquinolin-6-ol
IUPAC Name: 8-aminoquinolin-6-ol
SYSTEMATIC NAME: 8-azanylquinolin-6-ol
MOLECULAR FORMULA: C9H8N2O
MOLECULAR WEIGHT: 160.17262
SMILES: C1=CC2=CC(=CC(=C2N=C1)N)O
Structure:
CAS RN: 7403-68-1
CAS Name: 2-(2,2-dimethylpropylamino)ethanol
OPENEYE Name: 2-(2,2-dimethylpropylamino)ethanol
IUPAC Name: 2-(2,2-dimethylpropylamino)ethanol
SYSTEMATIC NAME: 2-(2,2-dimethylpropylamino)ethanol
MOLECULAR FORMULA: C7H17NO
MOLECULAR WEIGHT: 131.21598
SMILES: CC(C)(C)CNCCO
Structure:
CAS RN: 7252-51-9
CAS Name: 1-butoxy-2-nitrobenzene
OPENEYE Name: 1-butoxy-2-nitro-benzene
IUPAC Name: 1-butoxy-2-nitrobenzene
SYSTEMATIC NAME: 1-butoxy-2-nitro-benzene
MOLECULAR FORMULA: C10H13NO3
MOLECULAR WEIGHT: 195.21512
SMILES: CCCCOC1=CC=CC=C1[N+](=O)[O-]
Structure:
CAS RN: 7404-42-4
CAS Name: (4-butoxyphenyl)arsonic acid
OPENEYE Name: (4-butoxyphenyl)arsonic acid
IUPAC Name: (4-butoxyphenyl)arsonic acid
SYSTEMATIC NAME: (4-butoxyphenyl)arsonic acid
MOLECULAR FORMULA: C10H15AsO4
MOLECULAR WEIGHT: 274.1453
SMILES: CCCCOC1=CC=C(C=C1)[As](=O)(O)O
Structure:
CAS RN: 70460-49-0
CAS Name: 2,3-dichloro-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one
OPENEYE Name: 2,3-dichloro-2-phenyl-chroman-4-one
IUPAC Name: 2,3-dichloro-2-phenyl-3H-chromen-4-one
SYSTEMATIC NAME: 2,3-bis(chloranyl)-2-phenyl-3H-chromen-4-one
MOLECULAR FORMULA: C15H10Cl2O2
MOLECULAR WEIGHT: 293.1447
SMILES: C1=CC=C(C=C1)C2(C(C(=O)C3=CC=CC=C3O2)Cl)Cl
Structure:
CAS RN: 24161-38-4
CAS Name: 2-(5-chloro-2-hydroxyphenyl)acetic acid
OPENEYE Name: 2-(5-chloro-2-hydroxy-phenyl)acetic acid
IUPAC Name: 2-(5-chloro-2-hydroxyphenyl)acetic acid
SYSTEMATIC NAME: 2-(5-chloranyl-2-oxidanyl-phenyl)ethanoic acid
MOLECULAR FORMULA: C8H7ClO3
MOLECULAR WEIGHT: 186.59238
SMILES: C1=CC(=C(C=C1Cl)CC(=O)O)O
Structure:
CAS RN: 27861-39-8
CAS Name: 2-(5-chloro-2-hydroxyphenyl)acetic acid
OPENEYE Name: 2-(5-chloro-2-hydroxy-phenyl)acetic acid
IUPAC Name: 2-(5-chloro-2-hydroxyphenyl)acetic acid
SYSTEMATIC NAME: 2-(5-chloranyl-2-oxidanyl-phenyl)ethanoic acid
MOLECULAR FORMULA: C8H7ClO3
MOLECULAR WEIGHT: 186.59238
SMILES: C1=CC(=C(C=C1Cl)CC(=O)O)O
Structure:
CAS RN: 37777-90-5
CAS Name: 2-(4,5-dichloro-2-nitrophenyl)acetic acid
OPENEYE Name: 2-(4,5-dichloro-2-nitro-phenyl)acetic acid
IUPAC Name: 2-(4,5-dichloro-2-nitrophenyl)acetic acid
SYSTEMATIC NAME: 2-[4,5-bis(chloranyl)-2-nitro-phenyl]ethanoic acid
MOLECULAR FORMULA: C8H5Cl2NO4
MOLECULAR WEIGHT: 250.0356
SMILES: C1=C(C(=CC(=C1Cl)Cl)[N+](=O)[O-])CC(=O)O
Structure:
CAS RN: 7402-62-2
CAS Name: 1-cyano-2-[5-[(6-methoxy-8-quinolinyl)amino]pentyl]guanidine
OPENEYE Name: 1-cyano-2-[5-[(6-methoxy-8-quinolyl)amino]pentyl]guanidine
IUPAC Name: 1-cyano-2-[5-[(6-methoxyquinolin-8-yl)amino]pentyl]guanidine
SYSTEMATIC NAME: 1-cyano-2-[5-[(6-methoxyquinolin-8-yl)amino]pentyl]guanidine
MOLECULAR FORMULA: C17H22N6O
MOLECULAR WEIGHT: 326.39618
SMILES: COC1=CC(=C2C(=C1)C=CC=N2)NCCCCCN=C(N)NC#N
Structure:
CAS RN: 4290-71-5
CAS Name: 5-[2-(2,2-dimethyl-4-propan-2-ylidene-3H-pyrrol-5-yl)ethyl]-2,2-dimethyl-4-propan-2-ylidene-3H-pyrrole
OPENEYE Name: 4-isopropylidene-5-[2-(4-isopropylidene-2,2-dimethyl-3H-pyrrol-5-yl)ethyl]-2,2-dimethyl-3H-pyrrole
IUPAC Name: 5-[2-(2,2-dimethyl-4-propan-2-ylidene-3H-pyrrol-5-yl)ethyl]-2,2-dimethyl-4-propan-2-ylidene-3H-pyrrole
SYSTEMATIC NAME: 5-[2-(2,2-dimethyl-4-propan-2-ylidene-3H-pyrrol-5-yl)ethyl]-2,2-dimethyl-4-propan-2-ylidene-3H-pyrrole
MOLECULAR FORMULA: C20H32N2
MOLECULAR WEIGHT: 300.48148
SMILES: CC(=C1CC(N=C1CCC2=NC(CC2=C(C)C)(C)C)(C)C)C
Structure:
CAS RN: 7403-65-8
CAS Name: 3-hydroxy-2,2,4-trimethylpentanoic acid ethyl ester
OPENEYE Name: ethyl 3-hydroxy-2,2,4-trimethyl-pentanoate
IUPAC Name: ethyl 3-hydroxy-2,2,4-trimethylpentanoate
SYSTEMATIC NAME: ethyl 2,2,4-trimethyl-3-oxidanyl-pentanoate
MOLECULAR FORMULA: C10H20O3
MOLECULAR WEIGHT: 188.264
SMILES: CCOC(=O)C(C)(C)C(C(C)C)O
Structure:
CAS RN: 2009-90-7
CAS Name: 2-(propan-2-ylideneamino)oxypropanoic acid
OPENEYE Name: 2-(isopropylideneamino)oxypropanoic acid
IUPAC Name: 2-(propan-2-ylideneamino)oxypropanoic acid
SYSTEMATIC NAME: 2-(propan-2-ylideneamino)oxypropanoic acid
MOLECULAR FORMULA: C6H11NO3
MOLECULAR WEIGHT: 145.15644
SMILES: CC(C(=O)O)ON=C(C)C
Structure:
CAS RN: 4619-20-9
CAS Name: 4-(4-methylphenyl)-4-oxobutanoic acid
OPENEYE Name: 4-oxo-4-(p-tolyl)butanoic acid
IUPAC Name: 4-(4-methylphenyl)-4-oxobutanoic acid
SYSTEMATIC NAME: 4-(4-methylphenyl)-4-oxidanylidene-butanoic acid
MOLECULAR FORMULA: C11H12O3
MOLECULAR WEIGHT: 192.21118
SMILES: CC1=CC=C(C=C1)C(=O)CCC(=O)O
Structure:
CAS RN: 83291-41-2
CAS Name: 2-(2-acetamido-4-oxo-1H-pyrimidin-6-yl)acetic acid
OPENEYE Name: 2-(2-acetamido-4-oxo-1H-pyrimidin-6-yl)acetic acid
IUPAC Name: 2-(2-acetamido-4-oxo-1H-pyrimidin-6-yl)acetic acid
SYSTEMATIC NAME: 2-(2-acetamido-4-oxidanylidene-1H-pyrimidin-6-yl)ethanoic acid
MOLECULAR FORMULA: C8H9N3O4
MOLECULAR WEIGHT: 211.17476
SMILES: CC(=O)NC1=NC(=O)C=C(N1)CC(=O)O
Structure:
CAS RN: 83285-96-5
CAS Name: 2-(2-amino-4-oxo-1H-pyrimidin-6-yl)acetic acid
OPENEYE Name: 2-(2-amino-4-oxo-1H-pyrimidin-6-yl)acetic acid
IUPAC Name: 2-(2-amino-4-oxo-1H-pyrimidin-6-yl)acetic acid
SYSTEMATIC NAME: 2-(2-azanyl-4-oxidanylidene-1H-pyrimidin-6-yl)ethanoic acid
MOLECULAR FORMULA: C6H7N3O3
MOLECULAR WEIGHT: 169.13808
SMILES: C1=C(NC(=NC1=O)N)CC(=O)O
Structure:
CAS RN: 5434-95-7
CAS Name: 1-(2-methyl-2-oxiranyl)ethanone
OPENEYE Name: 1-(2-methyloxiran-2-yl)ethanone
IUPAC Name: 1-(2-methyloxiran-2-yl)ethanone
SYSTEMATIC NAME: 1-(2-methyloxiran-2-yl)ethanone
MOLECULAR FORMULA: C5H8O2
MOLECULAR WEIGHT: 100.11582
SMILES: CC(=O)C1(CO1)C
Structure:
CAS RN: 26423-79-0
CAS Name: 17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
OPENEYE Name: 17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
IUPAC Name: 17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SYSTEMATIC NAME: 17-ethanoyl-10,13-dimethyl-1,2,4,5,6,7,8,9,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
MOLECULAR FORMULA: C21H30O2
MOLECULAR WEIGHT: 314.4617
SMILES: CC(=O)C1CCC2C1(C=CC3C2CCC4C3(CCC(=O)C4)C)C
Structure:
CAS RN: 28179-47-7
CAS Name: methanesulfonic acid [3-(methylsulfonyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl ester
OPENEYE Name: [3-(methylsulfonyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl methanesulfonate
IUPAC Name: [3-(methylsulfonyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl methanesulfonate
SYSTEMATIC NAME: [3-(methylsulfonyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl methanesulfonate
MOLECULAR FORMULA: C11H18O6S2
MOLECULAR WEIGHT: 310.38702
SMILES: CS(=O)(=O)OCC1C2CC(C1COS(=O)(=O)C)C=C2
Structure:
CAS RN: 92-38-6
CAS Name: 2-chloro-9H-thioxanthene
OPENEYE Name: 2-chloro-9H-thioxanthene
IUPAC Name: 2-chloro-9H-thioxanthene
SYSTEMATIC NAME: 2-chloranyl-9H-thioxanthene
MOLECULAR FORMULA: C13H9ClS
MOLECULAR WEIGHT: 232.72856
SMILES: C1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl
Structure:
CAS RN: 856437-78-0
CAS Name: 2-[(4-methoxyphenyl)methyl-nitrosoamino]acetic acid
OPENEYE Name: 2-[(4-methoxyphenyl)methyl-nitroso-amino]acetic acid
IUPAC Name: 2-[(4-methoxyphenyl)methyl-nitrosoamino]acetic acid
SYSTEMATIC NAME: 2-[(4-methoxyphenyl)methyl-nitroso-amino]ethanoic acid
MOLECULAR FORMULA: C10H12N2O4
MOLECULAR WEIGHT: 224.21328
SMILES: COC1=CC=C(C=C1)CN(CC(=O)O)N=O
Structure:
CAS RN: 85637-32-7
CAS Name: 1-(2-hydroxy-3,4-dimethoxyphenyl)-3-(3-pyridinyl)propane-1,3-dione
OPENEYE Name: 1-(2-hydroxy-3,4-dimethoxy-phenyl)-3-(3-pyridyl)propane-1,3-dione
IUPAC Name: 1-(2-hydroxy-3,4-dimethoxyphenyl)-3-pyridin-3-ylpropane-1,3-dione
SYSTEMATIC NAME: 1-(3,4-dimethoxy-2-oxidanyl-phenyl)-3-pyridin-3-yl-propane-1,3-dione
MOLECULAR FORMULA: C16H15NO5
MOLECULAR WEIGHT: 301.294
SMILES: COC1=C(C(=C(C=C1)C(=O)CC(=O)C2=CN=CC=C2)O)OC
Structure:
CAS RN: 6951-16-2
CAS Name: 6-methoxy-2-pyridin-4-yl-1-benzopyran-4-one
OPENEYE Name: 6-methoxy-2-(4-pyridyl)chromen-4-one
IUPAC Name: 6-methoxy-2-pyridin-4-ylchromen-4-one
SYSTEMATIC NAME: 6-methoxy-2-pyridin-4-yl-chromen-4-one
MOLECULAR FORMULA: C15H11NO3
MOLECULAR WEIGHT: 253.25274
SMILES: COC1=CC2=C(C=C1)OC(=CC2=O)C3=CC=NC=C3
Structure:
CAS RN: 85636-86-8
CAS Name: 6-methoxy-2-pyridin-4-yl-1-benzopyran-4-one
OPENEYE Name: 6-methoxy-2-(4-pyridyl)chromen-4-one
IUPAC Name: 6-methoxy-2-pyridin-4-ylchromen-4-one
SYSTEMATIC NAME: 6-methoxy-2-pyridin-4-yl-chromen-4-one
MOLECULAR FORMULA: C15H11NO3
MOLECULAR WEIGHT: 253.25274
SMILES: COC1=CC2=C(C=C1)OC(=CC2=O)C3=CC=NC=C3
Structure:
CAS RN: 85636-85-7
CAS Name: 1-(2-hydroxy-5-methoxyphenyl)-3-(3-pyridinyl)propane-1,3-dione
OPENEYE Name: 1-(2-hydroxy-5-methoxy-phenyl)-3-(3-pyridyl)propane-1,3-dione
IUPAC Name: 1-(2-hydroxy-5-methoxyphenyl)-3-pyridin-3-ylpropane-1,3-dione
SYSTEMATIC NAME: 1-(5-methoxy-2-oxidanyl-phenyl)-3-pyridin-3-yl-propane-1,3-dione
MOLECULAR FORMULA: C15H13NO4
MOLECULAR WEIGHT: 271.26802
SMILES: COC1=CC(=C(C=C1)O)C(=O)CC(=O)C2=CN=CC=C2
Structure:
CAS RN: 74039-98-8
CAS Name: 1-(2-hydroxy-3,4-dimethoxyphenyl)-3-pyridin-4-ylpropane-1,3-dione
OPENEYE Name: 1-(2-hydroxy-3,4-dimethoxy-phenyl)-3-(4-pyridyl)propane-1,3-dione
IUPAC Name: 1-(2-hydroxy-3,4-dimethoxyphenyl)-3-pyridin-4-ylpropane-1,3-dione
SYSTEMATIC NAME: 1-(3,4-dimethoxy-2-oxidanyl-phenyl)-3-pyridin-4-yl-propane-1,3-dione
MOLECULAR FORMULA: C16H15NO5
MOLECULAR WEIGHT: 301.294
SMILES: COC1=C(C(=C(C=C1)C(=O)CC(=O)C2=CC=NC=C2)O)OC
Structure:
CAS RN: 6622-58-8
CAS Name: 7,8-dimethoxy-2-pyridin-4-yl-1-benzopyran-4-one
OPENEYE Name: 7,8-dimethoxy-2-(4-pyridyl)chromen-4-one
IUPAC Name: 7,8-dimethoxy-2-pyridin-4-ylchromen-4-one
SYSTEMATIC NAME: 7,8-dimethoxy-2-pyridin-4-yl-chromen-4-one
MOLECULAR FORMULA: C16H13NO4
MOLECULAR WEIGHT: 283.27872
SMILES: COC1=C(C2=C(C=C1)C(=O)C=C(O2)C3=CC=NC=C3)OC
Structure:
CAS RN: 98736-46-0
CAS Name: 2-(phenylmethylthio)acetaldehyde
OPENEYE Name: 2-benzylsulfanylacetaldehyde
IUPAC Name: 2-benzylsulfanylacetaldehyde
SYSTEMATIC NAME: 2-(phenylmethylsulfanyl)ethanal
MOLECULAR FORMULA: C9H10OS
MOLECULAR WEIGHT: 166.2401
SMILES: C1=CC=C(C=C1)CSCC=O
Structure:
CAS RN: 2583-53-1
CAS Name: 1-(diaminomethylidene)guanidine; sulfuric acid
OPENEYE Name: 1-(diaminomethylene)guanidine; sulfuric acid
IUPAC Name: 1-(diaminomethylidene)guanidine; sulfuric acid
SYSTEMATIC NAME: 1-[bis(azanyl)methylidene]guanidine; sulfuric acid
MOLECULAR FORMULA: C2H9N5O4S
MOLECULAR WEIGHT: 199.18896
SMILES: C(=NC(=N)N)(N)N.OS(=O)(=O)O
Structure:
CAS RN: 672-58-2
CAS Name: 3-(trifluoromethyl)benzenesulfonamide
OPENEYE Name: 3-(trifluoromethyl)benzenesulfonamide
IUPAC Name: 3-(trifluoromethyl)benzenesulfonamide
SYSTEMATIC NAME: 3-(trifluoromethyl)benzenesulfonamide
MOLECULAR FORMULA: C7H6F3NO2S
MOLECULAR WEIGHT: 225.18825
SMILES: C1=CC(=CC(=C1)S(=O)(=O)N)C(F)(F)F
Structure:
CAS RN: 31618-80-1
CAS Name: 4-[(2-chloro-1-oxoethyl)amino]benzoic acid ethyl ester
OPENEYE Name: ethyl 4-[(2-chloroacetyl)amino]benzoate
IUPAC Name: ethyl 4-[(2-chloroacetyl)amino]benzoate
SYSTEMATIC NAME: ethyl 4-(2-chloranylethanoylamino)benzoate
MOLECULAR FORMULA: C11H12ClNO3
MOLECULAR WEIGHT: 241.67088
SMILES: CCOC(=O)C1=CC=C(C=C1)NC(=O)CCl
Structure:
CAS RN: 2103-91-5
CAS Name: 4-(4-methylphenyl)-2-thiazolamine
OPENEYE Name: 4-(p-tolyl)thiazol-2-amine
IUPAC Name: 4-(4-methylphenyl)-1,3-thiazol-2-amine
SYSTEMATIC NAME: 4-(4-methylphenyl)-1,3-thiazol-2-amine
MOLECULAR FORMULA: C10H10N2S
MOLECULAR WEIGHT: 190.2648
SMILES: CC1=CC=C(C=C1)C2=CSC(=N2)N
Structure:
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