CAS RN: 77611-73-5
CAS Name: methanesulfonic acid 3-oxobutan-2-yl ester
OPENEYE Name: (1-methyl-2-oxo-propyl) methanesulfonate
IUPAC Name: 3-oxobutan-2-yl methanesulfonate
SYSTEMATIC NAME: 3-oxidanylidenebutan-2-yl methanesulfonate
MOLECULAR FORMULA: C5H10O4S
MOLECULAR WEIGHT: 166.1955
SMILES: CC(C(=O)C)OS(=O)(=O)C
Structure:
CAS RN: 22187-13-9
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C14H10O
MOLECULAR WEIGHT: 194.2286
SMILES: C1=CC=C2C=C3C4C=CC(C3=CC2=C1)O4
Structure:
CAS RN: 98027-17-9
CAS Name: 5-amino-4-isoxazolecarbonitrile
OPENEYE Name: 5-aminoisoxazole-4-carbonitrile
IUPAC Name: 5-amino-1,2-oxazole-4-carbonitrile
SYSTEMATIC NAME: 5-azanyl-1,2-oxazole-4-carbonitrile
MOLECULAR FORMULA: C4H3N3O
MOLECULAR WEIGHT: 109.08612
SMILES: C1=NOC(=C1C#N)N
Structure:
CAS RN: 1967-99-3
CAS Name: 3-methyl-4,5,6,7-tetrahydro-2H-indazole
OPENEYE Name: 3-methyl-4,5,6,7-tetrahydro-2H-indazole
IUPAC Name: 3-methyl-4,5,6,7-tetrahydro-2H-indazole
SYSTEMATIC NAME: 3-methyl-4,5,6,7-tetrahydro-2H-indazole
MOLECULAR FORMULA: C8H12N2
MOLECULAR WEIGHT: 136.19428
SMILES: CC1=C2CCCCC2=NN1
Structure:
CAS RN: 66975-12-0
CAS Name: 4-[(4-methoxyphenyl)methyl-methylamino]azobenzonitrile
OPENEYE Name: 4-[(4-methoxyphenyl)methyl-methyl-amino]azobenzonitrile
IUPAC Name: 4-[[(4-methoxyphenyl)methyl-methylamino]diazenyl]benzonitrile
SYSTEMATIC NAME: 4-[[(4-methoxyphenyl)methyl-methyl-amino]diazenyl]benzenecarbonitrile
MOLECULAR FORMULA: C16H16N4O
MOLECULAR WEIGHT: 280.32444
SMILES: CN(CC1=CC=C(C=C1)OC)N=NC2=CC=C(C=C2)C#N
Structure:
CAS RN: 81053-69-2
CAS Name: 4-[methyl-[(4-methylphenyl)methyl]amino]azobenzonitrile
OPENEYE Name: 4-[methyl(p-tolylmethyl)amino]azobenzonitrile
IUPAC Name: 4-[[methyl-[(4-methylphenyl)methyl]amino]diazenyl]benzonitrile
SYSTEMATIC NAME: 4-[[methyl-[(4-methylphenyl)methyl]amino]diazenyl]benzenecarbonitrile
MOLECULAR FORMULA: C16H16N4
MOLECULAR WEIGHT: 264.32504
SMILES: CC1=CC=C(C=C1)CN(C)N=NC2=CC=C(C=C2)C#N
Structure:
CAS RN: 64102-02-9
CAS Name: 2-chloro-3-(dodecylthio)-5,6-dimethoxycyclohexa-2,5-diene-1,4-dione
OPENEYE Name: 2-chloro-3-dodecylsulfanyl-5,6-dimethoxy-1,4-benzoquinone
IUPAC Name: 2-chloro-3-dodecylsulfanyl-5,6-dimethoxycyclohexa-2,5-diene-1,4-dione
SYSTEMATIC NAME: 2-chloranyl-3-dodecylsulfanyl-5,6-dimethoxy-cyclohexa-2,5-diene-1,4-dione
MOLECULAR FORMULA: C20H31ClO4S
MOLECULAR WEIGHT: 402.97574
SMILES: CCCCCCCCCCCCSC1=C(C(=O)C(=C(C1=O)OC)OC)Cl
Structure:
CAS RN: 13551-66-1
CAS Name: 2-[(2,5-dimethyl-4-nitro-3-pyrazolyl)thio]acetic acid ethyl ester
OPENEYE Name: ethyl 2-(2,5-dimethyl-4-nitro-pyrazol-3-yl)sulfanylacetate
IUPAC Name: ethyl 2-(2,5-dimethyl-4-nitropyrazol-3-yl)sulfanylacetate
SYSTEMATIC NAME: ethyl 2-(2,5-dimethyl-4-nitro-pyrazol-3-yl)sulfanylethanoate
MOLECULAR FORMULA: C9H13N3O4S
MOLECULAR WEIGHT: 259.28222
SMILES: CCOC(=O)CSC1=C(C(=NN1C)C)[N+](=O)[O-]
Structure:
CAS RN: 651-34-3
CAS Name: 4,5-bis(trifluoromethyl)-1H-imidazole
OPENEYE Name: 4,5-bis(trifluoromethyl)-1H-imidazole
IUPAC Name: 4,5-bis(trifluoromethyl)-1H-imidazole
SYSTEMATIC NAME: 4,5-bis(trifluoromethyl)-1H-imidazole
MOLECULAR FORMULA: C5H2F6N2
MOLECULAR WEIGHT: 204.073199
SMILES: C1=NC(=C(N1)C(F)(F)F)C(F)(F)F
Structure:
CAS RN: 25603-17-2
CAS Name: 2-(1,3-dioxolan-2-yl)-1-(phenylmethyl)imidazole
OPENEYE Name: 1-benzyl-2-(1,3-dioxolan-2-yl)imidazole
IUPAC Name: 1-benzyl-2-(1,3-dioxolan-2-yl)imidazole
SYSTEMATIC NAME: 2-(1,3-dioxolan-2-yl)-1-(phenylmethyl)imidazole
MOLECULAR FORMULA: C13H14N2O2
MOLECULAR WEIGHT: 230.26246
SMILES: C1COC(O1)C2=NC=CN2CC3=CC=CC=C3
Structure:
CAS RN: 26757-29-9
CAS Name: N-[[4-(dimethylhydrazinylidene)cyclohexylidene]amino]-N-methylmethanamine
OPENEYE Name: N-[[4-(dimethylhydrazono)cyclohexylidene]amino]-N-methyl-methanamine
IUPAC Name: N-[[4-(dimethylhydrazinylidene)cyclohexylidene]amino]-N-methylmethanamine
SYSTEMATIC NAME: N-[[4-(dimethylhydrazinylidene)cyclohexylidene]amino]-N-methyl-methanamine
MOLECULAR FORMULA: C10H20N4
MOLECULAR WEIGHT: 196.2926
SMILES: CN(C)N=C1CCC(=NN(C)C)CC1
Structure:
CAS RN: 59886-52-1
CAS Name: 2,5-bis(1-aziridinyl)-3,6-bis(methylamino)cyclohexa-2,5-diene-1,4-dione
OPENEYE Name: 2,5-bis(aziridin-1-yl)-3,6-bis(methylamino)-1,4-benzoquinone
IUPAC Name: 2,5-bis(aziridin-1-yl)-3,6-bis(methylamino)cyclohexa-2,5-diene-1,4-dione
SYSTEMATIC NAME: 2,5-bis(aziridin-1-yl)-3,6-bis(methylamino)cyclohexa-2,5-diene-1,4-dione
MOLECULAR FORMULA: C12H16N4O2
MOLECULAR WEIGHT: 248.28104
SMILES: CNC1=C(C(=O)C(=C(C1=O)N2CC2)NC)N3CC3
Structure:
CAS RN: 91639-78-0
CAS Name: 3-methyl-1-(6-methyl-3-pyridinyl)-1-pentyn-3-ol
OPENEYE Name: 3-methyl-1-(6-methyl-3-pyridyl)pent-1-yn-3-ol
IUPAC Name: 3-methyl-1-(6-methylpyridin-3-yl)pent-1-yn-3-ol
SYSTEMATIC NAME: 3-methyl-1-(6-methylpyridin-3-yl)pent-1-yn-3-ol
MOLECULAR FORMULA: C12H15NO
MOLECULAR WEIGHT: 189.2536
SMILES: CCC(C)(C#CC1=CN=C(C=C1)C)O
Structure:
CAS RN: 36065-80-2
CAS Name: 2-(4,5-dihydro-1H-imidazol-2-ylthio)-1-(4-nitrophenyl)ethanone
OPENEYE Name: 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-1-(4-nitrophenyl)ethanone
IUPAC Name: 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-1-(4-nitrophenyl)ethanone
SYSTEMATIC NAME: 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-1-(4-nitrophenyl)ethanone
MOLECULAR FORMULA: C11H11N3O3S
MOLECULAR WEIGHT: 265.28834
SMILES: C1CN=C(N1)SCC(=O)C2=CC=C(C=C2)[N+](=O)[O-]
Structure:
CAS RN: 73928-15-1
CAS Name: 1,1-dichloro-N-(4-chlorophenyl)-N',N'-dimethylmethanediamine
OPENEYE Name: 1,1-dichloro-N-(4-chlorophenyl)-N',N'-dimethyl-methanediamine
IUPAC Name: 1,1-dichloro-N-(4-chlorophenyl)-N',N'-dimethylmethanediamine
SYSTEMATIC NAME: 1,1-bis(chloranyl)-N-(4-chlorophenyl)-N',N'-dimethyl-methanediamine
MOLECULAR FORMULA: C9H11Cl3N2
MOLECULAR WEIGHT: 253.55604
SMILES: CN(C)C(NC1=CC=C(C=C1)Cl)(Cl)Cl
Structure:
CAS RN: 37819-44-6
CAS Name: 2-[diethoxymethyl(ethoxycarbonyl)amino]acetic acid ethyl ester
OPENEYE Name: ethyl 2-[diethoxymethyl(ethoxycarbonyl)amino]acetate
IUPAC Name: ethyl 2-[diethoxymethyl(ethoxycarbonyl)amino]acetate
SYSTEMATIC NAME: ethyl 2-[diethoxymethyl(ethoxycarbonyl)amino]ethanoate
MOLECULAR FORMULA: C12H23NO6
MOLECULAR WEIGHT: 277.31412
SMILES: CCOC(N(CC(=O)OCC)C(=O)OCC)OCC
Structure:
CAS RN: 93761-90-1
CAS Name: 1-cyclohexyl-2,3-diazaspiro[4.5]dec-1-en-4-one
OPENEYE Name: 1-cyclohexyl-2,3-diazaspiro[4.5]dec-1-en-4-one
IUPAC Name: 1-cyclohexyl-2,3-diazaspiro[4.5]dec-1-en-4-one
SYSTEMATIC NAME: 1-cyclohexyl-2,3-diazaspiro[4.5]dec-1-en-4-one
MOLECULAR FORMULA: C14H22N2O
MOLECULAR WEIGHT: 234.33728
SMILES: C1CCC(CC1)C2=NNC(=O)C23CCCCC3
Structure:
CAS RN: 87816-46-4
CAS Name: 3-(1-naphthalenylmethylidene)-2-oxolanone
OPENEYE Name: 3-(1-naphthylmethylene)tetrahydrofuran-2-one
IUPAC Name: 3-(naphthalen-1-ylmethylidene)oxolan-2-one
SYSTEMATIC NAME: 3-(naphthalen-1-ylmethylidene)oxolan-2-one
MOLECULAR FORMULA: C15H12O2
MOLECULAR WEIGHT: 224.25458
SMILES: C1COC(=O)C1=CC2=CC=CC3=CC=CC=C32
Structure:
CAS RN: 89123-83-1
CAS Name: 2-chloroacetic acid 2,2-dichloroethyl ester
OPENEYE Name: 2,2-dichloroethyl 2-chloroacetate
IUPAC Name: 2,2-dichloroethyl 2-chloroacetate
SYSTEMATIC NAME: 2,2-bis(chloranyl)ethyl 2-chloranylethanoate
MOLECULAR FORMULA: C4H5Cl3O2
MOLECULAR WEIGHT: 191.4403
SMILES: C(C(Cl)Cl)OC(=O)CCl
Structure:
CAS RN: 90437-88-0
CAS Name: 6-oxo-1H-pyrimidine-5-carboxylic acid butyl ester
OPENEYE Name: butyl 6-oxo-1H-pyrimidine-5-carboxylate
IUPAC Name: butyl 6-oxo-1H-pyrimidine-5-carboxylate
SYSTEMATIC NAME: butyl 6-oxidanylidene-1H-pyrimidine-5-carboxylate
MOLECULAR FORMULA: C9H12N2O3
MOLECULAR WEIGHT: 196.20318
SMILES: CCCCOC(=O)C1=CN=CNC1=O
Structure:
CAS RN: 25372-02-5
CAS Name: 1-(3-bromophenyl)imidazole
OPENEYE Name: 1-(3-bromophenyl)imidazole
IUPAC Name: 1-(3-bromophenyl)imidazole
SYSTEMATIC NAME: 1-(3-bromophenyl)imidazole
MOLECULAR FORMULA: C9H7BrN2
MOLECULAR WEIGHT: 223.06928
SMILES: C1=CC(=CC(=C1)Br)N2C=CN=C2
Structure:
CAS RN: 60094-90-8
CAS Name: 6-(1,2-dihydroxy-3-methylbut-3-enyl)-7-methoxy-1-benzopyran-2-one
OPENEYE Name: 6-(1,2-dihydroxy-3-methyl-but-3-enyl)-7-methoxy-chromen-2-one
IUPAC Name: 6-(1,2-dihydroxy-3-methylbut-3-enyl)-7-methoxychromen-2-one
SYSTEMATIC NAME: 7-methoxy-6-[3-methyl-1,2-bis(oxidanyl)but-3-enyl]chromen-2-one
MOLECULAR FORMULA: C15H16O5
MOLECULAR WEIGHT: 276.28454
SMILES: CC(=C)C(C(C1=C(C=C2C(=C1)C=CC(=O)O2)OC)O)O
Structure:
CAS RN: 88564-73-2
CAS Name: 2-[3-(4-methyl-1-piperazinyl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
OPENEYE Name: 2-[3-(4-methylpiperazin-1-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
IUPAC Name: 2-[3-(4-methylpiperazin-1-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SYSTEMATIC NAME: 2-[3-(4-methylpiperazin-1-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
MOLECULAR FORMULA: C16H25N3O2
MOLECULAR WEIGHT: 291.3886
SMILES: CN1CCN(CC1)CCCN2C(=O)C3CC=CCC3C2=O
Structure:
CAS RN: 2651-42-5
CAS Name: 2-hydroxypropanehydrazide
OPENEYE Name: 2-hydroxypropanehydrazide
IUPAC Name: 2-hydroxypropanehydrazide
SYSTEMATIC NAME: 2-oxidanylpropanehydrazide
MOLECULAR FORMULA: C3H8N2O2
MOLECULAR WEIGHT: 104.10782
SMILES: CC(C(=O)NN)O
Structure:
CAS RN: 91690-82-3
CAS Name: 2,2,4-trimethyl-1-(1-pyrrolidinyl)pentane-1,3-dione
OPENEYE Name: 2,2,4-trimethyl-1-pyrrolidin-1-yl-pentane-1,3-dione
IUPAC Name: 2,2,4-trimethyl-1-pyrrolidin-1-ylpentane-1,3-dione
SYSTEMATIC NAME: 2,2,4-trimethyl-1-pyrrolidin-1-yl-pentane-1,3-dione
MOLECULAR FORMULA: C12H21NO2
MOLECULAR WEIGHT: 211.30064
SMILES: CC(C)C(=O)C(C)(C)C(=O)N1CCCC1
Structure:
CAS RN: 92377-27-0
CAS Name: 2-[2-(diethylamino)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
OPENEYE Name: 2-[2-(diethylamino)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
IUPAC Name: 2-[2-(diethylamino)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SYSTEMATIC NAME: 2-[2-(diethylamino)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
MOLECULAR FORMULA: C14H24N2O2
MOLECULAR WEIGHT: 252.35256
SMILES: CCN(CC)CCN1C(=O)C2CCCCC2C1=O
Structure:
CAS RN: 73981-13-2
CAS Name: benzoic acid (2-ethoxy-2-oxo-1-phenylethyl) ester
OPENEYE Name: (2-ethoxy-2-oxo-1-phenyl-ethyl) benzoate
IUPAC Name: (2-ethoxy-2-oxo-1-phenylethyl) benzoate
SYSTEMATIC NAME: (2-ethoxy-2-oxidanylidene-1-phenyl-ethyl) benzoate
MOLECULAR FORMULA: C17H16O4
MOLECULAR WEIGHT: 284.30654
SMILES: CCOC(=O)C(C1=CC=CC=C1)OC(=O)C2=CC=CC=C2
Structure:
CAS RN: 17647-08-4
CAS Name: 4-[(2,5-dioxo-1-pyrrolidinyl)methylamino]benzoic acid ethyl ester
OPENEYE Name: ethyl 4-[(2,5-dioxopyrrolidin-1-yl)methylamino]benzoate
IUPAC Name: ethyl 4-[(2,5-dioxopyrrolidin-1-yl)methylamino]benzoate
SYSTEMATIC NAME: ethyl 4-[[2,5-bis(oxidanylidene)pyrrolidin-1-yl]methylamino]benzoate
MOLECULAR FORMULA: C14H16N2O4
MOLECULAR WEIGHT: 276.28784
SMILES: CCOC(=O)C1=CC=C(C=C1)NCN2C(=O)CCC2=O
Structure:
CAS RN: 15310-77-7
CAS Name: N,N-diethyl-2-[4-[(4-iodophenyl)iminomethyl]phenoxy]ethanamine
OPENEYE Name: N,N-diethyl-2-[4-[(4-iodophenyl)iminomethyl]phenoxy]ethanamine
IUPAC Name: N,N-diethyl-2-[4-[(4-iodophenyl)iminomethyl]phenoxy]ethanamine
SYSTEMATIC NAME: N,N-diethyl-2-[4-[(4-iodophenyl)iminomethyl]phenoxy]ethanamine
MOLECULAR FORMULA: C19H23IN2O
MOLECULAR WEIGHT: 422.30319
SMILES: CCN(CC)CCOC1=CC=C(C=C1)C=NC2=CC=C(C=C2)I
Structure:
CAS RN: 22965-04-4
CAS Name: 1-azepanyl-dichloro-sulfanylidenephosphorane
OPENEYE Name: azepan-1-yl-dichloro-thioxo-$l^{5}-phosphane
IUPAC Name: azepan-1-yl-dichloro-sulfanylidene-$l^{5}-phosphane
SYSTEMATIC NAME: azepan-1-yl-bis(chloranyl)-sulfanylidene-$l^{5}-phosphane
MOLECULAR FORMULA: C6H12Cl2NPS
MOLECULAR WEIGHT: 232.110941
SMILES: C1CCCN(CC1)P(=S)(Cl)Cl
Structure:
CAS RN: 89583-52-8
CAS Name: 1-dichlorophosphorylazepane
OPENEYE Name: 1-dichlorophosphorylazepane
IUPAC Name: 1-dichlorophosphorylazepane
SYSTEMATIC NAME: 1-bis(chloranyl)phosphorylazepane
MOLECULAR FORMULA: C6H12Cl2NOP
MOLECULAR WEIGHT: 216.045341
SMILES: C1CCCN(CC1)P(=O)(Cl)Cl
Structure:
CAS RN: 16166-61-3
CAS Name: 4-nitrobenzenecarboperoxoic acid tert-butyl ester
OPENEYE Name: tert-butyl 4-nitrobenzenecarboperoxoate
IUPAC Name: tert-butyl 4-nitrobenzenecarboperoxoate
SYSTEMATIC NAME: tert-butyl 4-nitrobenzenecarboperoxoate
MOLECULAR FORMULA: C11H13NO5
MOLECULAR WEIGHT: 239.22462
SMILES: CC(C)(C)OOC(=O)C1=CC=C(C=C1)[N+](=O)[O-]
Structure:
CAS RN: 65662-88-6
CAS Name: 1-bromo-4-(phenylthio)benzene
OPENEYE Name: 1-bromo-4-phenylsulfanyl-benzene
IUPAC Name: 1-bromo-4-phenylsulfanylbenzene
SYSTEMATIC NAME: 1-bromanyl-4-phenylsulfanyl-benzene
MOLECULAR FORMULA: C12H9BrS
MOLECULAR WEIGHT: 265.16886
SMILES: C1=CC=C(C=C1)SC2=CC=C(C=C2)Br
Structure:
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