CAS RN: 5331-42-0
CAS Name: (2S)-2-cyano-3-phenylpropanoate
OPENEYE Name: (2S)-2-cyano-3-phenyl-propanoate
IUPAC Name: (2S)-2-cyano-3-phenylpropanoate
SYSTEMATIC NAME: (2S)-2-cyano-3-phenyl-propanoate
MOLECULAR FORMULA: C10H8NO2-
MOLECULAR WEIGHT: 174.17602
SMILES: C1=CC=C(C=C1)C[C@@H](C#N)C(=O)[O-]
Structure:
CAS RN: 42036-65-7
CAS Name: dimethyl-[[(1S)-2-oxocyclohexyl]methyl]ammonium
OPENEYE Name: dimethyl-[[(1S)-2-oxocyclohexyl]methyl]ammonium
IUPAC Name: dimethyl-[[(1S)-2-oxocyclohexyl]methyl]azanium
SYSTEMATIC NAME: dimethyl-[[(1S)-2-oxidanylidenecyclohexyl]methyl]azanium
MOLECULAR FORMULA: C9H18NO+
MOLECULAR WEIGHT: 156.24532
SMILES: C[NH+](C)C[C@@H]1CCCCC1=O
Structure:
CAS RN: 42036-65-7
CAS Name: dimethyl-[[(1R)-2-oxocyclohexyl]methyl]ammonium
OPENEYE Name: dimethyl-[[(1R)-2-oxocyclohexyl]methyl]ammonium
IUPAC Name: dimethyl-[[(1R)-2-oxocyclohexyl]methyl]azanium
SYSTEMATIC NAME: dimethyl-[[(1R)-2-oxidanylidenecyclohexyl]methyl]azanium
MOLECULAR FORMULA: C9H18NO+
MOLECULAR WEIGHT: 156.24532
SMILES: C[NH+](C)C[C@H]1CCCCC1=O
Structure:
CAS RN: 56047-23-5
CAS Name: 4-chlorophthalate
OPENEYE Name: 4-chlorophthalate
IUPAC Name: 4-chlorophthalate
SYSTEMATIC NAME: 4-chloranylphthalate
MOLECULAR FORMULA: C8H3ClO4-2
MOLECULAR WEIGHT: 198.56002
SMILES: C1=CC(=C(C=C1Cl)C(=O)[O-])C(=O)[O-]
Structure:
CAS RN: 349-83-7
CAS Name: 2-[[3-(trifluoromethyl)phenyl]thio]acetate
OPENEYE Name: 2-[3-(trifluoromethyl)phenyl]sulfanylacetate
IUPAC Name: 2-[3-(trifluoromethyl)phenyl]sulfanylacetate
SYSTEMATIC NAME: 2-[3-(trifluoromethyl)phenyl]sulfanylethanoate
MOLECULAR FORMULA: C9H6F3O2S-
MOLECULAR WEIGHT: 235.20295
SMILES: C1=CC(=CC(=C1)SCC(=O)[O-])C(F)(F)F
Structure:
CAS RN: 37534-65-9
CAS Name: (2R)-2-(carbamoylamino)-3-phenylpropanoate
OPENEYE Name: (2R)-3-phenyl-2-ureido-propanoate
IUPAC Name: (2R)-2-(carbamoylamino)-3-phenylpropanoate
SYSTEMATIC NAME: (2R)-2-(aminocarbonylamino)-3-phenyl-propanoate
MOLECULAR FORMULA: C10H11N2O3-
MOLECULAR WEIGHT: 207.20594
SMILES: C1=CC=C(C=C1)C[C@H](C(=O)[O-])NC(=O)N
Structure:
CAS RN: 37534-65-9
CAS Name: (2S)-2-(carbamoylamino)-3-phenylpropanoate
OPENEYE Name: (2S)-3-phenyl-2-ureido-propanoate
IUPAC Name: (2S)-2-(carbamoylamino)-3-phenylpropanoate
SYSTEMATIC NAME: (2S)-2-(aminocarbonylamino)-3-phenyl-propanoate
MOLECULAR FORMULA: C10H11N2O3-
MOLECULAR WEIGHT: 207.20594
SMILES: C1=CC=C(C=C1)C[C@@H](C(=O)[O-])NC(=O)N
Structure:
CAS RN: 125650-44-4
CAS Name: (5R)-5-cyclobutyl-5-phenylimidazolidine-2,4-dione
OPENEYE Name: (5R)-5-cyclobutyl-5-phenyl-imidazolidine-2,4-dione
IUPAC Name: (5R)-5-cyclobutyl-5-phenylimidazolidine-2,4-dione
SYSTEMATIC NAME: (5R)-5-cyclobutyl-5-phenyl-imidazolidine-2,4-dione
MOLECULAR FORMULA: C13H14N2O2
MOLECULAR WEIGHT: 230.26246
SMILES: C1CC(C1)[C@]2(C(=O)NC(=O)N2)C3=CC=CC=C3
Structure:
CAS RN: 125650-44-4
CAS Name: (5S)-5-cyclobutyl-5-phenylimidazolidine-2,4-dione
OPENEYE Name: (5S)-5-cyclobutyl-5-phenyl-imidazolidine-2,4-dione
IUPAC Name: (5S)-5-cyclobutyl-5-phenylimidazolidine-2,4-dione
SYSTEMATIC NAME: (5S)-5-cyclobutyl-5-phenyl-imidazolidine-2,4-dione
MOLECULAR FORMULA: C13H14N2O2
MOLECULAR WEIGHT: 230.26246
SMILES: C1CC(C1)[C@@]2(C(=O)NC(=O)N2)C3=CC=CC=C3
Structure:
CAS RN: 29582-31-8
CAS Name: (E)-4-(4-ethoxyphenyl)-4-oxo-2-butenoate
OPENEYE Name: (E)-4-(4-ethoxyphenyl)-4-oxo-but-2-enoate
IUPAC Name: (E)-4-(4-ethoxyphenyl)-4-oxobut-2-enoate
SYSTEMATIC NAME: (E)-4-(4-ethoxyphenyl)-4-oxidanylidene-but-2-enoate
MOLECULAR FORMULA: C12H11O4-
MOLECULAR WEIGHT: 219.21334
SMILES: CCOC1=CC=C(C=C1)C(=O)/C=C/C(=O)[O-]
Structure:
CAS RN: 54629-13-9
CAS Name: 2-(4-fluorophenoxy)-3-pyridinecarboxylate
OPENEYE Name: 2-(4-fluorophenoxy)pyridine-3-carboxylate
IUPAC Name: 2-(4-fluorophenoxy)pyridine-3-carboxylate
SYSTEMATIC NAME: 2-(4-fluoranylphenoxy)pyridine-3-carboxylate
MOLECULAR FORMULA: C12H7FNO3-
MOLECULAR WEIGHT: 232.187283
SMILES: C1=CC(=C(N=C1)OC2=CC=C(C=C2)F)C(=O)[O-]
Structure:
CAS RN: 99735-43-0
CAS Name: (3R)-5-oxo-1-[(1R)-1-phenylethyl]-3-pyrrolidinecarboxylate
OPENEYE Name: (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
IUPAC Name: (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
SYSTEMATIC NAME: (3R)-5-oxidanylidene-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
MOLECULAR FORMULA: C13H14NO3-
MOLECULAR WEIGHT: 232.25516
SMILES: C[C@H](C1=CC=CC=C1)N2C[C@@H](CC2=O)C(=O)[O-]
Structure:
CAS RN: 173340-19-7
CAS Name: (3S)-5-oxo-1-[(1S)-1-phenylethyl]-3-pyrrolidinecarboxylate
OPENEYE Name: (3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate
IUPAC Name: (3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate
SYSTEMATIC NAME: (3S)-5-oxidanylidene-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate
MOLECULAR FORMULA: C13H14NO3-
MOLECULAR WEIGHT: 232.25516
SMILES: C[C@@H](C1=CC=CC=C1)N2C[C@H](CC2=O)C(=O)[O-]
Structure:
CAS RN: 111771-08-5
CAS Name: 2-fluoro-6-iodobenzoate
OPENEYE Name: 2-fluoro-6-iodo-benzoate
IUPAC Name: 2-fluoro-6-iodobenzoate
SYSTEMATIC NAME: 2-fluoranyl-6-iodanyl-benzoate
MOLECULAR FORMULA: C7H3FIO2-
MOLECULAR WEIGHT: 265.000393
SMILES: C1=CC(=C(C(=C1)I)C(=O)[O-])F
Structure:
CAS RN: 58438-03-2
CAS Name: (2S)-2-ammonio-3-(2-naphthalenyl)propanoate
OPENEYE Name: (2S)-2-azaniumyl-3-(2-naphthyl)propanoate
IUPAC Name: (2S)-2-azaniumyl-3-naphthalen-2-ylpropanoate
SYSTEMATIC NAME: (2S)-2-azaniumyl-3-naphthalen-2-yl-propanoate
MOLECULAR FORMULA: C13H13NO2
MOLECULAR WEIGHT: 215.24782
SMILES: C1=CC=C2C=C(C=CC2=C1)C[C@@H](C(=O)[O-])[NH3+]
Structure:
CAS RN: 38076-80-1
CAS Name: 5-chloro-2-oxo-1H-pyridine-3-carboxylate
OPENEYE Name: 5-chloro-2-oxo-1H-pyridine-3-carboxylate
IUPAC Name: 5-chloro-2-oxo-1H-pyridine-3-carboxylate
SYSTEMATIC NAME: 5-chloranyl-2-oxidanylidene-1H-pyridine-3-carboxylate
MOLECULAR FORMULA: C6H3ClNO3-
MOLECULAR WEIGHT: 172.54592
SMILES: C1=C(C(=O)NC=C1Cl)C(=O)[O-]
Structure:
CAS RN: 59-97-2
CAS Name: 2-(phenylmethyl)-4,5-dihydro-1H-imidazol-3-ium
OPENEYE Name: 2-benzyl-4,5-dihydro-1H-imidazol-3-ium
IUPAC Name: 2-benzyl-4,5-dihydro-1H-imidazol-3-ium
SYSTEMATIC NAME: 2-(phenylmethyl)-4,5-dihydro-1H-imidazol-3-ium
MOLECULAR FORMULA: C10H13N2+
MOLECULAR WEIGHT: 161.22362
SMILES: C1C[NH+]=C(N1)CC2=CC=CC=C2
Structure:
CAS RN: 84544-86-5
CAS Name: [1-amino-2-(phenylthio)ethylidene]ammonium
OPENEYE Name: (1-amino-2-phenylsulfanyl-ethylidene)ammonium
IUPAC Name: (1-amino-2-phenylsulfanylethylidene)azanium
SYSTEMATIC NAME: (1-azanyl-2-phenylsulfanyl-ethylidene)azanium
MOLECULAR FORMULA: C8H11N2S+
MOLECULAR WEIGHT: 167.25134
SMILES: C1=CC=C(C=C1)SCC(=[NH2+])N
Structure:
CAS RN: 113858-90-5
CAS Name: (5-cyano-2-methyl-6-sulfanylidene-3-pyridinylidene)-ethoxymethanolate
OPENEYE Name: (5-cyano-2-methyl-6-thioxo-3-pyridylidene)-ethoxy-methanolate
IUPAC Name: (5-cyano-2-methyl-6-sulfanylidenepyridin-3-ylidene)-ethoxymethanolate
SYSTEMATIC NAME: (5-cyano-2-methyl-6-sulfanylidene-pyridin-3-ylidene)-ethoxy-methanolate
MOLECULAR FORMULA: C10H9N2O2S-
MOLECULAR WEIGHT: 221.25566
SMILES: CCOC(=C1C=C(C(=S)N=C1C)C#N)[O-]
Structure:
CAS RN: 37908-97-7
CAS Name: 3,5-dichloro-4-methoxybenzoate
OPENEYE Name: 3,5-dichloro-4-methoxy-benzoate
IUPAC Name: 3,5-dichloro-4-methoxybenzoate
SYSTEMATIC NAME: 3,5-bis(chloranyl)-4-methoxy-benzoate
MOLECULAR FORMULA: C8H5Cl2O3-
MOLECULAR WEIGHT: 220.0295
SMILES: COC1=C(C=C(C=C1Cl)C(=O)[O-])Cl
Structure:
CAS RN: 23364-44-5
CAS Name: [(1R,2S)-2-hydroxy-1,2-diphenylethyl]ammonium
OPENEYE Name: [(1R,2S)-2-hydroxy-1,2-diphenyl-ethyl]ammonium
IUPAC Name: [(1R,2S)-2-hydroxy-1,2-diphenylethyl]azanium
SYSTEMATIC NAME: [(1R,2S)-2-oxidanyl-1,2-diphenyl-ethyl]azanium
MOLECULAR FORMULA: C14H16NO+
MOLECULAR WEIGHT: 214.28294
SMILES: C1=CC=C(C=C1)[C@H]([C@H](C2=CC=CC=C2)O)[NH3+]
Structure:
CAS RN: 13429-83-9
CAS Name: (1S,4R)-1,7,7-trimethyl-2-oxo-3-oxabicyclo[2.2.1]heptane-4-carboxylate
OPENEYE Name: (1S,4R)-1,7,7-trimethyl-2-oxo-3-oxabicyclo[2.2.1]heptane-4-carboxylate
IUPAC Name: (1S,4R)-1,7,7-trimethyl-2-oxo-3-oxabicyclo[2.2.1]heptane-4-carboxylate
SYSTEMATIC NAME: (1S,4R)-1,7,7-trimethyl-2-oxidanylidene-3-oxabicyclo[2.2.1]heptane-4-carboxylate
MOLECULAR FORMULA: C10H13O4-
MOLECULAR WEIGHT: 197.20782
SMILES: C[C@]12CC[C@](C1(C)C)(OC2=O)C(=O)[O-]
Structure:
CAS RN: 33369-45-8
CAS Name: 2-(carboxylatomethyl)-1,4-dimethyl-3-pyrrolecarboxylate
OPENEYE Name: 2-(carboxylatomethyl)-1,4-dimethyl-pyrrole-3-carboxylate
IUPAC Name: 2-(carboxylatomethyl)-1,4-dimethylpyrrole-3-carboxylate
SYSTEMATIC NAME: 1,4-dimethyl-2-(2-oxidanidyl-2-oxidanylidene-ethyl)pyrrole-3-carboxylate
MOLECULAR FORMULA: C9H9NO4-2
MOLECULAR WEIGHT: 195.17206
SMILES: CC1=CN(C(=C1C(=O)[O-])CC(=O)[O-])C
Structure:
CAS RN: 50920-65-5
CAS Name: 2-ethyl-5-methyl-3-pyrazolecarboxylate
OPENEYE Name: 2-ethyl-5-methyl-pyrazole-3-carboxylate
IUPAC Name: 2-ethyl-5-methylpyrazole-3-carboxylate
SYSTEMATIC NAME: 2-ethyl-5-methyl-pyrazole-3-carboxylate
MOLECULAR FORMULA: C7H9N2O2-
MOLECULAR WEIGHT: 153.15856
SMILES: CCN1C(=CC(=N1)C)C(=O)[O-]
Structure:
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