Saturday, December 31, 2011

http://ChemLookup.com Compounds




CAS RN: 49573-30-0
CAS Name: 7-quinolinecarboxaldehyde
OPENEYE Name: quinoline-7-carbaldehyde
IUPAC Name: quinoline-7-carbaldehyde
SYSTEMATIC NAME: quinoline-7-carbaldehyde
MOLECULAR FORMULA: C10H7NO
MOLECULAR WEIGHT: 157.16868
SMILES: C1=CC2=C(C=C(C=C2)C=O)N=C1
Structure:

CAS RN: 20800-00-4
CAS Name: 4-(4-carboxyanilino)benzoic acid
OPENEYE Name: 4-(4-carboxyanilino)benzoic acid
IUPAC Name: 4-(4-carboxyanilino)benzoic acid
SYSTEMATIC NAME: 4-[(4-carboxyphenyl)amino]benzoic acid
MOLECULAR FORMULA: C14H11NO4
MOLECULAR WEIGHT: 257.24144
SMILES: C1=CC(=CC=C1C(=O)O)NC2=CC=C(C=C2)C(=O)O
Structure:

CAS RN: 90346-06-8
CAS Name: N-(3-piperidinylmethyl)acetamide
OPENEYE Name: N-(3-piperidylmethyl)acetamide
IUPAC Name: N-(piperidin-3-ylmethyl)acetamide
SYSTEMATIC NAME: N-(piperidin-3-ylmethyl)ethanamide
MOLECULAR FORMULA: C8H16N2O
MOLECULAR WEIGHT: 156.22544
SMILES: CC(=O)NCC1CCCNC1
Structure:

CAS RN: 876710-79-1
CAS Name: 1-[2-(2-piperidinyl)ethyl]-2-pyrrolidinone
OPENEYE Name: 1-[2-(2-piperidyl)ethyl]pyrrolidin-2-one
IUPAC Name: 1-(2-piperidin-2-ylethyl)pyrrolidin-2-one
SYSTEMATIC NAME: 1-(2-piperidin-2-ylethyl)pyrrolidin-2-one
MOLECULAR FORMULA: C11H20N2O
MOLECULAR WEIGHT: 196.2893
SMILES: C1CCNC(C1)CCN2CCCC2=O
Structure:

CAS RN: 5348-75-4
CAS Name: 2-(2-phenylphenoxy)acetate
OPENEYE Name: 2-(2-phenylphenoxy)acetate
IUPAC Name: 2-(2-phenylphenoxy)acetate
SYSTEMATIC NAME: 2-(2-phenylphenoxy)ethanoate
MOLECULAR FORMULA: C14H11O3-
MOLECULAR WEIGHT: 227.23534
SMILES: C1=CC=C(C=C1)C2=CC=CC=C2OCC(=O)[O-]
Structure:

CAS RN: 853138-65-5
CAS Name: 2-[[2-(1H-indol-3-yl)-1-oxoethyl]-methylamino]-2-phenyl-N-(4-propan-2-ylphenyl)acetamide
OPENEYE Name: 2-[[2-(1H-indol-3-yl)acetyl]-methyl-amino]-N-(4-isopropylphenyl)-2-phenyl-acetamide
IUPAC Name: 2-[[2-(1H-indol-3-yl)acetyl]-methylamino]-2-phenyl-N-(4-propan-2-ylphenyl)acetamide
SYSTEMATIC NAME: 2-[2-(1H-indol-3-yl)ethanoyl-methyl-amino]-2-phenyl-N-(4-propan-2-ylphenyl)ethanamide
MOLECULAR FORMULA: C28H29N3O2
MOLECULAR WEIGHT: 439.54876
SMILES: CC(C)C1=CC=C(C=C1)NC(=O)C(C2=CC=CC=C2)N(C)C(=O)CC3=CNC4=CC=CC=C43
Structure:

CAS RN: 74754-48-6
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C13H14N6O5S
MOLECULAR WEIGHT: 366.35246
SMILES: C1=NC2=C(C3=C(N2C4C(C(C(O4)CO)O)O)NC(=O)NC3=S)C(=N1)N
Structure:

CAS RN: 15095-40-6
CAS Name: N-[[(4-methylphenyl)-oxomethyl]amino]carbamodithioic acid methyl ester
OPENEYE Name: methyl N-[(4-methylbenzoyl)amino]carbamodithioate
IUPAC Name: methyl N-[(4-methylbenzoyl)amino]carbamodithioate
SYSTEMATIC NAME: methyl N-[(4-methylphenyl)carbonylamino]carbamodithioate
MOLECULAR FORMULA: C10H12N2OS2
MOLECULAR WEIGHT: 240.34508
SMILES: CC1=CC=C(C=C1)C(=O)NNC(=S)SC
Structure:

CAS RN: 58064-68-9
CAS Name: [(1-oxo-3-phenylprop-2-enyl)amino]thiourea
OPENEYE Name: (3-phenylprop-2-enoylamino)thiourea
IUPAC Name: (3-phenylprop-2-enoylamino)thiourea
SYSTEMATIC NAME: 1-(3-phenylprop-2-enoylamino)thiourea
MOLECULAR FORMULA: C10H11N3OS
MOLECULAR WEIGHT: 221.27884
SMILES: C1=CC=C(C=C1)C=CC(=O)NNC(=S)N
Structure:

CAS RN: 58091-68-2
CAS Name: 4-hydroxy-3-imino-5-(triphenylphosphoranylidenemethyl)-2-pyrazinecarbonitrile
OPENEYE Name: 4-hydroxy-3-imino-5-[(triphenyl-$l^{5}-phosphanylidene)methyl]pyrazine-2-carbonitrile
IUPAC Name: 4-hydroxy-3-imino-5-[(triphenyl-$l^{5}-phosphanylidene)methyl]pyrazine-2-carbonitrile
SYSTEMATIC NAME: 3-azanylidene-4-oxidanyl-5-[(triphenyl-$l^{5}-phosphanylidene)methyl]pyrazine-2-carbonitrile
MOLECULAR FORMULA: C24H19N4OP
MOLECULAR WEIGHT: 410.407621
SMILES: C1=CC=C(C=C1)P(=CC2=CN=C(C(=N)N2O)C#N)(C3=CC=CC=C3)C4=CC=CC=C4
Structure:

CAS RN: 13331-31-2
CAS Name: N-aminocarbamodithioic acid (phenylmethyl) ester
OPENEYE Name: benzyl N-aminocarbamodithioate
IUPAC Name: benzyl N-aminocarbamodithioate
SYSTEMATIC NAME: (phenylmethyl) N-azanylcarbamodithioate
MOLECULAR FORMULA: C8H10N2S2
MOLECULAR WEIGHT: 198.3084
SMILES: C1=CC=C(C=C1)CSC(=S)NN
Structure:

CAS RN: 187979-43-7
CAS Name: 2-amino-2-(3-methylphenyl)acetic acid
OPENEYE Name: 2-amino-2-(m-tolyl)acetic acid
IUPAC Name: 2-amino-2-(3-methylphenyl)acetic acid
SYSTEMATIC NAME: 2-azanyl-2-(3-methylphenyl)ethanoic acid
MOLECULAR FORMULA: C9H11NO2
MOLECULAR WEIGHT: 165.18914
SMILES: CC1=CC(=CC=C1)C(C(=O)O)N
Structure:

CAS RN: 4917-74-2
CAS Name: benzoic acid (1-amino-1-sulfanylidenepropan-2-yl) ester
OPENEYE Name: (2-amino-1-methyl-2-thioxo-ethyl) benzoate
IUPAC Name: (1-amino-1-sulfanylidenepropan-2-yl) benzoate
SYSTEMATIC NAME: (1-azanyl-1-sulfanylidene-propan-2-yl) benzoate
MOLECULAR FORMULA: C10H11NO2S
MOLECULAR WEIGHT: 209.26484
SMILES: CC(C(=S)N)OC(=O)C1=CC=CC=C1
Structure:

CAS RN: 32330-97-5
CAS Name: 6-(phenylthio)-5-sulfanylidene-2H-1,2,4-triazin-3-one
OPENEYE Name: 6-phenylsulfanyl-5-thioxo-2H-1,2,4-triazin-3-one
IUPAC Name: 6-phenylsulfanyl-5-sulfanylidene-2H-1,2,4-triazin-3-one
SYSTEMATIC NAME: 6-phenylsulfanyl-5-sulfanylidene-2H-1,2,4-triazin-3-one
MOLECULAR FORMULA: C9H7N3OS2
MOLECULAR WEIGHT: 237.30138
SMILES: C1=CC=C(C=C1)SC2=NNC(=O)NC2=S
Structure:

CAS RN: 5344-12-7
CAS Name: 3-methyl-N-(pyridin-4-ylmethyl)benzamide
OPENEYE Name: 3-methyl-N-(4-pyridylmethyl)benzamide
IUPAC Name: 3-methyl-N-(pyridin-4-ylmethyl)benzamide
SYSTEMATIC NAME: 3-methyl-N-(pyridin-4-ylmethyl)benzamide
MOLECULAR FORMULA: C14H14N2O
MOLECULAR WEIGHT: 226.27376
SMILES: CC1=CC=CC(=C1)C(=O)NCC2=CC=NC=C2
Structure:

CAS RN: 17460-36-5
CAS Name: 4-methylbenzenesulfonic acid (7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl) ester
OPENEYE Name: (7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl) 4-methylbenzenesulfonate
IUPAC Name: (7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl) 4-methylbenzenesulfonate
SYSTEMATIC NAME: (7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl) 4-methylbenzenesulfonate
MOLECULAR FORMULA: C21H23N3O7S
MOLECULAR WEIGHT: 461.48822
SMILES: CC1=CC=C(C=C1)S(=O)(=O)OC2C(C(OC3C2OC(OC3)C4=CC=CC=C4)OC)N=[N+]=[N-]
Structure:

CAS RN: 59379-02-1
CAS Name: 3-formyl-1-pyrrolidinecarboxylic acid tert-butyl ester
OPENEYE Name: tert-butyl 3-formylpyrrolidine-1-carboxylate
IUPAC Name: tert-butyl 3-formylpyrrolidine-1-carboxylate
SYSTEMATIC NAME: tert-butyl 3-methanoylpyrrolidine-1-carboxylate
MOLECULAR FORMULA: C10H17NO3
MOLECULAR WEIGHT: 199.24688
SMILES: CC(C)(C)OC(=O)N1CCC(C1)C=O
Structure:

CAS RN: 13148-63-5
CAS Name: 2-(phenylmethyl)-1,3,4-oxadiazole
OPENEYE Name: 2-benzyl-1,3,4-oxadiazole
IUPAC Name: 2-benzyl-1,3,4-oxadiazole
SYSTEMATIC NAME: 2-(phenylmethyl)-1,3,4-oxadiazole
MOLECULAR FORMULA: C9H8N2O
MOLECULAR WEIGHT: 160.17262
SMILES: C1=CC=C(C=C1)CC2=NN=CO2
Structure:

CAS RN: 41879-39-4
CAS Name: O-[tert-butyl(dimethyl)silyl]hydroxylamine
OPENEYE Name: O-[tert-butyl(dimethyl)silyl]hydroxylamine
IUPAC Name: O-[tert-butyl(dimethyl)silyl]hydroxylamine
SYSTEMATIC NAME: O-[tert-butyl(dimethyl)silyl]hydroxylamine
MOLECULAR FORMULA: C6H17NOSi
MOLECULAR WEIGHT: 147.29078
SMILES: CC(C)(C)[Si](C)(C)ON
Structure:

CAS RN: 3543-49-5
CAS Name: 1-(4-chlorophenyl)-2-[(4-sulfanylidene-5,6-dihydroimidazo[4,5-d]pyridazin-7-yl)thio]ethanone
OPENEYE Name: 1-(4-chlorophenyl)-2-[(4-thioxo-5,6-dihydroimidazo[4,5-d]pyridazin-7-yl)sulfanyl]ethanone
IUPAC Name: 1-(4-chlorophenyl)-2-[(4-sulfanylidene-5,6-dihydroimidazo[4,5-d]pyridazin-7-yl)sulfanyl]ethanone
SYSTEMATIC NAME: 1-(4-chlorophenyl)-2-[(4-sulfanylidene-5,6-dihydroimidazo[4,5-d]pyridazin-7-yl)sulfanyl]ethanone
MOLECULAR FORMULA: C13H9ClN4OS2
MOLECULAR WEIGHT: 336.81976
SMILES: C1=CC(=CC=C1C(=O)CSC2=C3C(=NC=N3)C(=S)NN2)Cl
Structure:

CAS RN: 20577-12-2
CAS Name: 1-hydroxy-1,3-diphenylthiourea
OPENEYE Name: 1-hydroxy-1,3-diphenyl-thiourea
IUPAC Name: 1-hydroxy-1,3-diphenylthiourea
SYSTEMATIC NAME: 1-oxidanyl-1,3-diphenyl-thiourea
MOLECULAR FORMULA: C13H12N2OS
MOLECULAR WEIGHT: 244.31218
SMILES: C1=CC=C(C=C1)NC(=S)N(C2=CC=CC=C2)O
Structure:

CAS RN: 590376-26-4
CAS Name: 5-chloro-2-[(3-methylphenyl)methoxy]benzaldehyde
OPENEYE Name: 5-chloro-2-(m-tolylmethoxy)benzaldehyde
IUPAC Name: 5-chloro-2-[(3-methylphenyl)methoxy]benzaldehyde
SYSTEMATIC NAME: 5-chloranyl-2-[(3-methylphenyl)methoxy]benzaldehyde
MOLECULAR FORMULA: C15H13ClO2
MOLECULAR WEIGHT: 260.71552
SMILES: CC1=CC(=CC=C1)COC2=C(C=C(C=C2)Cl)C=O
Structure:

CAS RN: 40654-35-1
CAS Name: 4-hexadecoxybenzoic acid methyl ester
OPENEYE Name: methyl 4-hexadecoxybenzoate
IUPAC Name: methyl 4-hexadecoxybenzoate
SYSTEMATIC NAME: methyl 4-hexadecoxybenzoate
MOLECULAR FORMULA: C24H40O3
MOLECULAR WEIGHT: 376.5726
SMILES: CCCCCCCCCCCCCCCCOC1=CC=C(C=C1)C(=O)OC
Structure:

CAS RN: 72766-32-6
CAS Name: 4,6-dinitro-N-(phenylmethyl)-1H-benzimidazol-5-amine
OPENEYE Name: N-benzyl-4,6-dinitro-1H-benzimidazol-5-amine
IUPAC Name: N-benzyl-4,6-dinitro-1H-benzimidazol-5-amine
SYSTEMATIC NAME: 4,6-dinitro-N-(phenylmethyl)-1H-benzimidazol-5-amine
MOLECULAR FORMULA: C14H11N5O4
MOLECULAR WEIGHT: 313.26824
SMILES: C1=CC=C(C=C1)CNC2=C(C=C3C(=C2[N+](=O)[O-])N=CN3)[N+](=O)[O-]
Structure:

CAS RN: 35870-25-8
CAS Name: [[1-oxo-2-(2,4,5-trichlorophenoxy)ethyl]amino]thiourea
OPENEYE Name: [[2-(2,4,5-trichlorophenoxy)acetyl]amino]thiourea
IUPAC Name: [[2-(2,4,5-trichlorophenoxy)acetyl]amino]thiourea
SYSTEMATIC NAME: 1-[2-[2,4,5-tris(chloranyl)phenoxy]ethanoylamino]thiourea
MOLECULAR FORMULA: C9H8Cl3N3O2S
MOLECULAR WEIGHT: 328.60272
SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)NNC(=S)N
Structure:

CAS RN: 29147-14-6
CAS Name: 4-(4-ethoxyphenyl)azo-3-methyl-5-phenyl-1-pyrazolecarbothioamide
OPENEYE Name: 4-(4-ethoxyphenyl)azo-3-methyl-5-phenyl-pyrazole-1-carbothioamide
IUPAC Name: 4-[(4-ethoxyphenyl)diazenyl]-3-methyl-5-phenylpyrazole-1-carbothioamide
SYSTEMATIC NAME: 4-[(4-ethoxyphenyl)diazenyl]-3-methyl-5-phenyl-pyrazole-1-carbothioamide
MOLECULAR FORMULA: C19H19N5OS
MOLECULAR WEIGHT: 365.45206
SMILES: CCOC1=CC=C(C=C1)N=NC2=C(N(N=C2C)C(=S)N)C3=CC=CC=C3
Structure:

CAS RN: 887430-82-2
CAS Name: 5-bromo-2-(4-chlorophenoxy)pyrimidine
OPENEYE Name: 5-bromo-2-(4-chlorophenoxy)pyrimidine
IUPAC Name: 5-bromo-2-(4-chlorophenoxy)pyrimidine
SYSTEMATIC NAME: 5-bromanyl-2-(4-chloranylphenoxy)pyrimidine
MOLECULAR FORMULA: C10H6BrClN2O
MOLECULAR WEIGHT: 285.52444
SMILES: C1=CC(=CC=C1OC2=NC=C(C=N2)Br)Cl
Structure:

CAS RN: 90008-75-6
CAS Name: 6-amino-5-(2-hydroxypropyl)-2-sulfanylidene-1H-pyrimidin-4-one
OPENEYE Name: 6-amino-5-(2-hydroxypropyl)-2-thioxo-1H-pyrimidin-4-one
IUPAC Name: 6-amino-5-(2-hydroxypropyl)-2-sulfanylidene-1H-pyrimidin-4-one
SYSTEMATIC NAME: 6-azanyl-5-(2-oxidanylpropyl)-2-sulfanylidene-1H-pyrimidin-4-one
MOLECULAR FORMULA: C7H11N3O2S
MOLECULAR WEIGHT: 201.24614
SMILES: CC(CC1=C(NC(=S)NC1=O)N)O
Structure:

CAS RN: 73855-62-6
CAS Name: 2-sulfanylidene-5-[1-(3,4,5-trimethoxyphenyl)ethylidene]-4-thiazolidinone
OPENEYE Name: 2-thioxo-5-[1-(3,4,5-trimethoxyphenyl)ethylidene]thiazolidin-4-one
IUPAC Name: 2-sulfanylidene-5-[1-(3,4,5-trimethoxyphenyl)ethylidene]-1,3-thiazolidin-4-one
SYSTEMATIC NAME: 2-sulfanylidene-5-[1-(3,4,5-trimethoxyphenyl)ethylidene]-1,3-thiazolidin-4-one
MOLECULAR FORMULA: C14H15NO4S2
MOLECULAR WEIGHT: 325.4032
SMILES: CC(=C1C(=O)NC(=S)S1)C2=CC(=C(C(=C2)OC)OC)OC
Structure:

CAS RN: 39873-54-6
CAS Name: 6-phenyl-2,6-bis(sulfanylidene)-1,5,7,8-tetrahydrophosphorino[4,3-d]pyrimidin-4-one
OPENEYE Name: 6-phenyl-2,6-dithioxo-1,5,7,8-tetrahydrophosphinino[4,3-d]pyrimidin-4-one
IUPAC Name: 6-phenyl-2,6-bis(sulfanylidene)-1,5,7,8-tetrahydrophosphinino[4,3-d]pyrimidin-4-one
SYSTEMATIC NAME: 6-phenyl-2,6-bis(sulfanylidene)-1,5,7,8-tetrahydrophosphinino[4,3-d]pyrimidin-4-one
MOLECULAR FORMULA: C13H13N2OPS2
MOLECULAR WEIGHT: 308.358881
SMILES: C1CP(=S)(CC2=C1NC(=S)NC2=O)C3=CC=CC=C3
Structure:

CAS RN: 94037-11-3
CAS Name: 6-(4-azidophenyl)-1,3,5-triazine-2,4-diamine
OPENEYE Name: 6-(4-azidophenyl)-1,3,5-triazine-2,4-diamine
IUPAC Name: 6-(4-azidophenyl)-1,3,5-triazine-2,4-diamine
SYSTEMATIC NAME: 6-(4-azidophenyl)-1,3,5-triazine-2,4-diamine
MOLECULAR FORMULA: C9H8N8
MOLECULAR WEIGHT: 228.21342
SMILES: C1=CC(=CC=C1C2=NC(=NC(=N2)N)N)N=[N+]=[N-]
Structure:

CAS RN: 4264-83-9
CAS Name: (4-nitrophenyl) phosphate
OPENEYE Name: (4-nitrophenyl) phosphate
IUPAC Name: (4-nitrophenyl) phosphate
SYSTEMATIC NAME: (4-nitrophenyl) phosphate
MOLECULAR FORMULA: C6H4NO6P-2
MOLECULAR WEIGHT: 217.072821
SMILES: C1=CC(=CC=C1[N+](=O)[O-])OP(=O)([O-])[O-]
Structure:

CAS RN: 62819-24-3
CAS Name: 6-(azidomethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
OPENEYE Name: 6-(azidomethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
IUPAC Name: 6-(azidomethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
SYSTEMATIC NAME: 6-(azidomethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
MOLECULAR FORMULA: C9H15N3O4
MOLECULAR WEIGHT: 229.2331
SMILES: CC1(OC2C(OC(C2O1)OC)CN=[N+]=[N-])C
Structure:

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