CAS RN: 212755-80-1
CAS Name: 6-(1,3-dioxopropan-2-ylidene)-1H-pyridine-2-carboxylate
OPENEYE Name: 6-(1-formyl-2-oxo-ethylidene)-1H-pyridine-2-carboxylate
IUPAC Name: 6-(1,3-dioxopropan-2-ylidene)-1H-pyridine-2-carboxylate
SYSTEMATIC NAME: 6-[1,3-bis(oxidanylidene)propan-2-ylidene]-1H-pyridine-2-carboxylate
MOLECULAR FORMULA: C9H6NO4-
MOLECULAR WEIGHT: 192.14824
SMILES: C1=CC(=C(C=O)C=O)NC(=C1)C(=O)[O-]
Structure:
CAS RN: 205680-83-7
CAS Name: (Z)-2-(3-carboxy-2-nitrophenyl)-3-oxo-1-propen-1-olate
OPENEYE Name: (Z)-2-(3-carboxy-2-nitro-phenyl)-3-oxo-prop-1-en-1-olate
IUPAC Name: (Z)-2-(3-carboxy-2-nitrophenyl)-3-oxoprop-1-en-1-olate
SYSTEMATIC NAME: (Z)-2-(3-carboxy-2-nitro-phenyl)-3-oxidanylidene-prop-1-en-1-olate
MOLECULAR FORMULA: C10H6NO6-
MOLECULAR WEIGHT: 236.15774
SMILES: C1=CC(=C(C(=C1)C(=O)O)[N+](=O)[O-])/C(=C/[O-])/C=O
Structure:
CAS RN: 205680-84-8
CAS Name: (Z)-2-(5-carboxy-2-nitrophenyl)-3-oxo-1-propen-1-olate
OPENEYE Name: (Z)-2-(5-carboxy-2-nitro-phenyl)-3-oxo-prop-1-en-1-olate
IUPAC Name: (Z)-2-(5-carboxy-2-nitrophenyl)-3-oxoprop-1-en-1-olate
SYSTEMATIC NAME: (Z)-2-(5-carboxy-2-nitro-phenyl)-3-oxidanylidene-prop-1-en-1-olate
MOLECULAR FORMULA: C10H6NO6-
MOLECULAR WEIGHT: 236.15774
SMILES: C1=CC(=C(C=C1C(=O)O)/C(=C/[O-])/C=O)[N+](=O)[O-]
Structure:
CAS RN: 205985-96-2
CAS Name: (Z)-2-(4-carboxy-2-nitrophenyl)-3-oxo-1-propen-1-olate
OPENEYE Name: (Z)-2-(4-carboxy-2-nitro-phenyl)-3-oxo-prop-1-en-1-olate
IUPAC Name: (Z)-2-(4-carboxy-2-nitrophenyl)-3-oxoprop-1-en-1-olate
SYSTEMATIC NAME: (Z)-2-(4-carboxy-2-nitro-phenyl)-3-oxidanylidene-prop-1-en-1-olate
MOLECULAR FORMULA: C10H6NO6-
MOLECULAR WEIGHT: 236.15774
SMILES: C1=CC(=C(C=C1C(=O)O)[N+](=O)[O-])/C(=C/[O-])/C=O
Structure:
CAS RN: 5345-27-7
CAS Name: 3-methylsulfonylbenzoate
OPENEYE Name: 3-methylsulfonylbenzoate
IUPAC Name: 3-methylsulfonylbenzoate
SYSTEMATIC NAME: 3-methylsulfonylbenzoate
MOLECULAR FORMULA: C8H7O4S-
MOLECULAR WEIGHT: 199.20378
SMILES: CS(=O)(=O)C1=CC=CC(=C1)C(=O)[O-]
Structure:
CAS RN: 33963-55-2
CAS Name: 2-methylsulfonylbenzoate
OPENEYE Name: 2-methylsulfonylbenzoate
IUPAC Name: 2-methylsulfonylbenzoate
SYSTEMATIC NAME: 2-methylsulfonylbenzoate
MOLECULAR FORMULA: C8H7O4S-
MOLECULAR WEIGHT: 199.20378
SMILES: CS(=O)(=O)C1=CC=CC=C1C(=O)[O-]
Structure:
CAS RN: 713-52-0
CAS Name: 5-methoxycarbonyl-2-nitrophenolate
OPENEYE Name: 5-methoxycarbonyl-2-nitro-phenolate
IUPAC Name: 5-methoxycarbonyl-2-nitrophenolate
SYSTEMATIC NAME: 5-methoxycarbonyl-2-nitro-phenolate
MOLECULAR FORMULA: C8H6NO5-
MOLECULAR WEIGHT: 196.13694
SMILES: COC(=O)C1=CC(=C(C=C1)[N+](=O)[O-])[O-]
Structure:
CAS RN: 436088-59-4
CAS Name: 5-[2-(4-morpholinyl)anilino]-5-oxopentanoate
OPENEYE Name: 5-(2-morpholinoanilino)-5-oxo-pentanoate
IUPAC Name: 5-(2-morpholin-4-ylanilino)-5-oxopentanoate
SYSTEMATIC NAME: 5-[(2-morpholin-4-ylphenyl)amino]-5-oxidanylidene-pentanoate
MOLECULAR FORMULA: C15H19N2O4-
MOLECULAR WEIGHT: 291.32236
SMILES: C1COCCN1C2=CC=CC=C2NC(=O)CCCC(=O)[O-]
Structure:
CAS RN: 6315-90-8
CAS Name: (E)-3-(6-nitro-1,3-benzodioxol-5-yl)-2-propenoate
OPENEYE Name: (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
IUPAC Name: (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
SYSTEMATIC NAME: (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
MOLECULAR FORMULA: C10H6NO6-
MOLECULAR WEIGHT: 236.15774
SMILES: C1OC2=C(O1)C=C(C(=C2)/C=C/C(=O)[O-])[N+](=O)[O-]
Structure:
CAS RN: 10321-71-8
CAS Name: (E)-4-methyl-2-pentenoate
OPENEYE Name: (E)-4-methylpent-2-enoate
IUPAC Name: (E)-4-methylpent-2-enoate
SYSTEMATIC NAME: (E)-4-methylpent-2-enoate
MOLECULAR FORMULA: C6H9O2-
MOLECULAR WEIGHT: 113.13446
SMILES: CC(C)/C=C/C(=O)[O-]
Structure:
CAS RN: 100393-41-7
CAS Name: (3S)-3-ammonio-3-(1-naphthalenyl)propanoate
OPENEYE Name: (3S)-3-azaniumyl-3-(1-naphthyl)propanoate
IUPAC Name: (3S)-3-azaniumyl-3-naphthalen-1-ylpropanoate
SYSTEMATIC NAME: (3S)-3-azaniumyl-3-naphthalen-1-yl-propanoate
MOLECULAR FORMULA: C13H13NO2
MOLECULAR WEIGHT: 215.24782
SMILES: C1=CC=C2C(=C1)C=CC=C2[C@H](CC(=O)[O-])[NH3+]
Structure:
CAS RN: 100393-41-7
CAS Name: (3R)-3-ammonio-3-(1-naphthalenyl)propanoate
OPENEYE Name: (3R)-3-azaniumyl-3-(1-naphthyl)propanoate
IUPAC Name: (3R)-3-azaniumyl-3-naphthalen-1-ylpropanoate
SYSTEMATIC NAME: (3R)-3-azaniumyl-3-naphthalen-1-yl-propanoate
MOLECULAR FORMULA: C13H13NO2
MOLECULAR WEIGHT: 215.24782
SMILES: C1=CC=C2C(=C1)C=CC=C2[C@@H](CC(=O)[O-])[NH3+]
Structure:
CAS RN: 81454-02-6
CAS Name: 4-[1-(benzenesulfonyl)-3-pyrrolyl]-4-oxobutanoate
OPENEYE Name: 4-[1-(benzenesulfonyl)pyrrol-3-yl]-4-oxo-butanoate
IUPAC Name: 4-[1-(benzenesulfonyl)pyrrol-3-yl]-4-oxobutanoate
SYSTEMATIC NAME: 4-oxidanylidene-4-[1-(phenylsulfonyl)pyrrol-3-yl]butanoate
MOLECULAR FORMULA: C14H12NO5S-
MOLECULAR WEIGHT: 306.31378
SMILES: C1=CC=C(C=C1)S(=O)(=O)N2C=CC(=C2)C(=O)CCC(=O)[O-]
Structure:
CAS RN: 52034-38-5
CAS Name: 4-(3-formyl-2,5-dimethyl-1-pyrrolyl)benzoate
OPENEYE Name: 4-(3-formyl-2,5-dimethyl-pyrrol-1-yl)benzoate
IUPAC Name: 4-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoate
SYSTEMATIC NAME: 4-(3-methanoyl-2,5-dimethyl-pyrrol-1-yl)benzoate
MOLECULAR FORMULA: C14H12NO3-
MOLECULAR WEIGHT: 242.24998
SMILES: CC1=CC(=C(N1C2=CC=C(C=C2)C(=O)[O-])C)C=O
Structure:
CAS RN: 99854-17-8
CAS Name: (E)-3-(2-chloro-3,4-dimethoxyphenyl)-2-propenoate
OPENEYE Name: (E)-3-(2-chloro-3,4-dimethoxy-phenyl)prop-2-enoate
IUPAC Name: (E)-3-(2-chloro-3,4-dimethoxyphenyl)prop-2-enoate
SYSTEMATIC NAME: (E)-3-(2-chloranyl-3,4-dimethoxy-phenyl)prop-2-enoate
MOLECULAR FORMULA: C11H10ClO4-
MOLECULAR WEIGHT: 241.6477
SMILES: COC1=C(C(=C(C=C1)/C=C/C(=O)[O-])Cl)OC
Structure:
CAS RN: 434-76-4
CAS Name: 2-amino-6-fluorobenzoate
OPENEYE Name: 2-amino-6-fluoro-benzoate
IUPAC Name: 2-amino-6-fluorobenzoate
SYSTEMATIC NAME: 2-azanyl-6-fluoranyl-benzoate
MOLECULAR FORMULA: C7H5FNO2-
MOLECULAR WEIGHT: 154.118503
SMILES: C1=CC(=C(C(=C1)F)C(=O)[O-])N
Structure:
CAS RN: 27372-38-9
CAS Name: 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
OPENEYE Name: 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
IUPAC Name: 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
SYSTEMATIC NAME: 6-oxidanylidene-4,5-dihydro-1H-pyridazine-3-carboxylate
MOLECULAR FORMULA: C5H5N2O3-
MOLECULAR WEIGHT: 141.1048
SMILES: C1CC(=O)NN=C1C(=O)[O-]
Structure:
CAS RN: 36765-84-1
CAS Name: [2-(3-nitrophenyl)-2-oxoethyl]ammonium
OPENEYE Name: [2-(3-nitrophenyl)-2-oxo-ethyl]ammonium
IUPAC Name: [2-(3-nitrophenyl)-2-oxoethyl]azanium
SYSTEMATIC NAME: [2-(3-nitrophenyl)-2-oxidanylidene-ethyl]azanium
MOLECULAR FORMULA: C8H9N2O3+
MOLECULAR WEIGHT: 181.16866
SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)C[NH3+]
Structure:
CAS RN: 6936-47-6
CAS Name: [(1R,2S)-2-hydroxycyclohexyl]ammonium
OPENEYE Name: [(1R,2S)-2-hydroxycyclohexyl]ammonium
IUPAC Name: [(1R,2S)-2-hydroxycyclohexyl]azanium
SYSTEMATIC NAME: [(1R,2S)-2-oxidanylcyclohexyl]azanium
MOLECULAR FORMULA: C6H14NO+
MOLECULAR WEIGHT: 116.18146
SMILES: C1CC[C@@H]([C@@H](C1)[NH3+])O
Structure:
CAS RN: 5456-63-3
CAS Name: [(1R,2R)-2-hydroxycyclohexyl]ammonium
OPENEYE Name: [(1R,2R)-2-hydroxycyclohexyl]ammonium
IUPAC Name: [(1R,2R)-2-hydroxycyclohexyl]azanium
SYSTEMATIC NAME: [(1R,2R)-2-oxidanylcyclohexyl]azanium
MOLECULAR FORMULA: C6H14NO+
MOLECULAR WEIGHT: 116.18146
SMILES: C1CC[C@H]([C@@H](C1)[NH3+])O
Structure:
CAS RN: 7152-95-6
CAS Name: (E)-3-(3-methoxy-4-phenylmethoxyphenyl)-2-propenoate
OPENEYE Name: (E)-3-(4-benzyloxy-3-methoxy-phenyl)prop-2-enoate
IUPAC Name: (E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
SYSTEMATIC NAME: (E)-3-(3-methoxy-4-phenylmethoxy-phenyl)prop-2-enoate
MOLECULAR FORMULA: C17H15O4-
MOLECULAR WEIGHT: 283.2986
SMILES: COC1=C(C=CC(=C1)/C=C/C(=O)[O-])OCC2=CC=CC=C2
Structure:
CAS RN: 392-22-3
CAS Name: (E)-3-(2-chloro-6-fluorophenyl)-2-propenoate
OPENEYE Name: (E)-3-(2-chloro-6-fluoro-phenyl)prop-2-enoate
IUPAC Name: (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
SYSTEMATIC NAME: (E)-3-(2-chloranyl-6-fluoranyl-phenyl)prop-2-enoate
MOLECULAR FORMULA: C9H5ClFO2-
MOLECULAR WEIGHT: 199.586203
SMILES: C1=CC(=C(C(=C1)Cl)/C=C/C(=O)[O-])F
Structure:
CAS RN: 296775-93-4
CAS Name: 1H-indol-3-ylmethylammonium
OPENEYE Name: 1H-indol-3-ylmethylammonium
IUPAC Name: 1H-indol-3-ylmethylazanium
SYSTEMATIC NAME: 1H-indol-3-ylmethylazanium
MOLECULAR FORMULA: C9H11N2+
MOLECULAR WEIGHT: 147.19704
SMILES: C1=CC=C2C(=C1)C(=CN2)C[NH3+]
Structure:
CAS RN: 6947-94-0
CAS Name: 2-methyl-3-furancarboxylate
OPENEYE Name: 2-methylfuran-3-carboxylate
IUPAC Name: 2-methylfuran-3-carboxylate
SYSTEMATIC NAME: 2-methylfuran-3-carboxylate
MOLECULAR FORMULA: C6H5O3-
MOLECULAR WEIGHT: 125.1021
SMILES: CC1=C(C=CO1)C(=O)[O-]
Structure:
CAS RN: 935-13-7
CAS Name: 3-(2-furanyl)propanoate
OPENEYE Name: 3-(2-furyl)propanoate
IUPAC Name: 3-(furan-2-yl)propanoate
SYSTEMATIC NAME: 3-(furan-2-yl)propanoate
MOLECULAR FORMULA: C7H7O3-
MOLECULAR WEIGHT: 139.12868
SMILES: C1=COC(=C1)CCC(=O)[O-]
Structure:
CAS RN: 63675-21-8
CAS Name: (3R)-1-(5-chloro-2-methoxyphenyl)-5-oxo-3-pyrrolidinecarboxylate
OPENEYE Name: (3R)-1-(5-chloro-2-methoxy-phenyl)-5-oxo-pyrrolidine-3-carboxylate
IUPAC Name: (3R)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SYSTEMATIC NAME: (3R)-1-(5-chloranyl-2-methoxy-phenyl)-5-oxidanylidene-pyrrolidine-3-carboxylate
MOLECULAR FORMULA: C12H11ClNO4-
MOLECULAR WEIGHT: 268.67304
SMILES: COC1=C(C=C(C=C1)Cl)N2C[C@@H](CC2=O)C(=O)[O-]
Structure:
CAS RN: 63675-21-8
CAS Name: (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxo-3-pyrrolidinecarboxylate
OPENEYE Name: (3S)-1-(5-chloro-2-methoxy-phenyl)-5-oxo-pyrrolidine-3-carboxylate
IUPAC Name: (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SYSTEMATIC NAME: (3S)-1-(5-chloranyl-2-methoxy-phenyl)-5-oxidanylidene-pyrrolidine-3-carboxylate
MOLECULAR FORMULA: C12H11ClNO4-
MOLECULAR WEIGHT: 268.67304
SMILES: COC1=C(C=C(C=C1)Cl)N2C[C@H](CC2=O)C(=O)[O-]
Structure:
CAS RN: 175203-21-1
CAS Name: 2-[2-(benzenesulfonyl)ethylthio]-3-pyridinecarboxylate
OPENEYE Name: 2-[2-(benzenesulfonyl)ethylsulfanyl]pyridine-3-carboxylate
IUPAC Name: 2-[2-(benzenesulfonyl)ethylsulfanyl]pyridine-3-carboxylate
SYSTEMATIC NAME: 2-[2-(phenylsulfonyl)ethylsulfanyl]pyridine-3-carboxylate
MOLECULAR FORMULA: C14H12NO4S2-
MOLECULAR WEIGHT: 322.37938
SMILES: C1=CC=C(C=C1)S(=O)(=O)CCSC2=C(C=CC=N2)C(=O)[O-]
Structure:
CAS RN: 24341-72-8
CAS Name: 3-[[oxo(thiophen-2-yl)methyl]amino]benzoate
OPENEYE Name: 3-(thiophene-2-carbonylamino)benzoate
IUPAC Name: 3-(thiophene-2-carbonylamino)benzoate
SYSTEMATIC NAME: 3-(thiophen-2-ylcarbonylamino)benzoate
MOLECULAR FORMULA: C12H8NO3S-
MOLECULAR WEIGHT: 246.26182
SMILES: C1=CC(=CC(=C1)NC(=O)C2=CC=CS2)C(=O)[O-]
Structure:
CAS RN: 25181-66-2
CAS Name: 2-(2-bromo-4-methylphenoxy)acetate
OPENEYE Name: 2-(2-bromo-4-methyl-phenoxy)acetate
IUPAC Name: 2-(2-bromo-4-methylphenoxy)acetate
SYSTEMATIC NAME: 2-(2-bromanyl-4-methyl-phenoxy)ethanoate
MOLECULAR FORMULA: C9H8BrO3-
MOLECULAR WEIGHT: 244.06202
SMILES: CC1=CC(=C(C=C1)OCC(=O)[O-])Br
Structure:
CAS RN: 33422-35-4
CAS Name: 2-[(2R)-3-oxo-2-piperazin-1-iumyl]acetic acid ethyl ester
OPENEYE Name: ethyl 2-[(2R)-3-oxopiperazin-1-ium-2-yl]acetate
IUPAC Name: ethyl 2-[(2R)-3-oxopiperazin-1-ium-2-yl]acetate
SYSTEMATIC NAME: ethyl 2-[(2R)-3-oxidanylidenepiperazin-1-ium-2-yl]ethanoate
MOLECULAR FORMULA: C8H15N2O3+
MOLECULAR WEIGHT: 187.2163
SMILES: CCOC(=O)C[C@@H]1C(=O)NCC[NH2+]1
Structure:
CAS RN: 20320-43-8
CAS Name: 2-[oxo(1-pyrrolidinyl)methyl]benzoate
OPENEYE Name: 2-(pyrrolidine-1-carbonyl)benzoate
IUPAC Name: 2-(pyrrolidine-1-carbonyl)benzoate
SYSTEMATIC NAME: 2-pyrrolidin-1-ylcarbonylbenzoate
MOLECULAR FORMULA: C12H12NO3-
MOLECULAR WEIGHT: 218.22858
SMILES: C1CCN(C1)C(=O)C2=CC=CC=C2C(=O)[O-]
Structure:
CAS RN: 70912-54-8
CAS Name: 2,2-dimethyl-5-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1,3-dioxane-4,6-dione
OPENEYE Name: 2,2-dimethyl-5-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1,3-dioxane-4,6-dione
IUPAC Name: 2,2-dimethyl-5-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1,3-dioxane-4,6-dione
SYSTEMATIC NAME: 2,2-dimethyl-5-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1,3-dioxane-4,6-dione
MOLECULAR FORMULA: C12H17NO4
MOLECULAR WEIGHT: 239.26768
SMILES: CC1(OC(=O)C(C(=O)O1)C2=NCCCCC2)C
Structure:
CAS RN: 132442-43-4
CAS Name: (4-fluorophenyl)-(4-piperidin-1-iumyl)methanone
OPENEYE Name: (4-fluorophenyl)-piperidin-1-ium-4-yl-methanone
IUPAC Name: (4-fluorophenyl)-piperidin-1-ium-4-ylmethanone
SYSTEMATIC NAME: (4-fluorophenyl)-piperidin-1-ium-4-yl-methanone
MOLECULAR FORMULA: C12H15FNO+
MOLECULAR WEIGHT: 208.252003
SMILES: C1C[NH2+]CCC1C(=O)C2=CC=C(C=C2)F
Structure:
CAS RN: 96219-74-8
CAS Name: (Z)-3-(dimethylamino)-2-[(4-methoxyphenyl)-oxomethyl]-2-propenenitrile
OPENEYE Name: (Z)-3-(dimethylamino)-2-(4-methoxybenzoyl)prop-2-enenitrile
IUPAC Name: (Z)-3-(dimethylamino)-2-(4-methoxybenzoyl)prop-2-enenitrile
SYSTEMATIC NAME: (Z)-3-(dimethylamino)-2-(4-methoxyphenyl)carbonyl-prop-2-enenitrile
MOLECULAR FORMULA: C13H14N2O2
MOLECULAR WEIGHT: 230.26246
SMILES: CN(C)/C=C(/C#N)\C(=O)C1=CC=C(C=C1)OC
Structure:
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