CAS RN: 21678-37-5
CAS Name: N,N,2-trimethylpropanamide
OPENEYE Name: N,N,2-trimethylpropanamide
IUPAC Name: N,N,2-trimethylpropanamide
SYSTEMATIC NAME: N,N,2-trimethylpropanamide
MOLECULAR FORMULA: C6H13NO
MOLECULAR WEIGHT: 115.17352
SMILES: CC(C)C(=O)N(C)C
Structure:
CAS RN: 1780-79-6
CAS Name: 6-(trifluoromethyl)-1,2-dihydropyrazolo[3,4-d]pyrimidin-4-one
OPENEYE Name: 6-(trifluoromethyl)-1,2-dihydropyrazolo[3,4-d]pyrimidin-4-one
IUPAC Name: 6-(trifluoromethyl)-1,2-dihydropyrazolo[3,4-d]pyrimidin-4-one
SYSTEMATIC NAME: 6-(trifluoromethyl)-1,2-dihydropyrazolo[3,4-d]pyrimidin-4-one
MOLECULAR FORMULA: C6H3F3N4O
MOLECULAR WEIGHT: 204.10943
SMILES: C1=C2C(=NC(=NC2=O)C(F)(F)F)NN1
Structure:
CAS RN: 29389-44-4
CAS Name: 2-(2,4-dinitrophenyl)-1,1-diphenylhydrazine
OPENEYE Name: 2-(2,4-dinitrophenyl)-1,1-diphenyl-hydrazine
IUPAC Name: 2-(2,4-dinitrophenyl)-1,1-diphenylhydrazine
SYSTEMATIC NAME: 2-(2,4-dinitrophenyl)-1,1-diphenyl-diazane
MOLECULAR FORMULA: C18H14N4O4
MOLECULAR WEIGHT: 350.32816
SMILES: C1=CC=C(C=C1)N(C2=CC=CC=C2)NC3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]
Structure:
CAS RN: 167073-19-0
CAS Name: N'-(4-methylphenyl)sulfonyl-N'-prop-2-enylbenzohydrazide
OPENEYE Name: N'-allyl-N'-(p-tolylsulfonyl)benzohydrazide
IUPAC Name: N'-(4-methylphenyl)sulfonyl-N'-prop-2-enylbenzohydrazide
SYSTEMATIC NAME: N'-(4-methylphenyl)sulfonyl-N'-prop-2-enyl-benzohydrazide
MOLECULAR FORMULA: C17H18N2O3S
MOLECULAR WEIGHT: 330.40142
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N(CC=C)NC(=O)C2=CC=CC=C2
Structure:
CAS RN: 6631-28-3
CAS Name: N'-(benzenesulfonyl)benzohydrazide
OPENEYE Name: N'-(benzenesulfonyl)benzohydrazide
IUPAC Name: N'-(benzenesulfonyl)benzohydrazide
SYSTEMATIC NAME: N'-(phenylsulfonyl)benzohydrazide
MOLECULAR FORMULA: C13H12N2O3S
MOLECULAR WEIGHT: 276.31098
SMILES: C1=CC=C(C=C1)C(=O)NNS(=O)(=O)C2=CC=CC=C2
Structure:
CAS RN: 32351-66-9
CAS Name: butanoic acid (2,4-dichlorophenyl) ester
OPENEYE Name: (2,4-dichlorophenyl) butanoate
IUPAC Name: (2,4-dichlorophenyl) butanoate
SYSTEMATIC NAME: (2,4-dichlorophenyl) butanoate
MOLECULAR FORMULA: C10H10Cl2O2
MOLECULAR WEIGHT: 233.0912
SMILES: CCCC(=O)OC1=C(C=C(C=C1)Cl)Cl
Structure:
CAS RN: 28584-89-6
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C9H12N6
MOLECULAR WEIGHT: 204.23178
SMILES: C1CN2C(=N1)N3CCN=C3N4C2=NCC4
Structure:
CAS RN: 61469-49-6
CAS Name: propanoic acid (4-chlorophenyl) ester
OPENEYE Name: (4-chlorophenyl) propanoate
IUPAC Name: (4-chlorophenyl) propanoate
SYSTEMATIC NAME: (4-chlorophenyl) propanoate
MOLECULAR FORMULA: C9H9ClO2
MOLECULAR WEIGHT: 184.61956
SMILES: CCC(=O)OC1=CC=C(C=C1)Cl
Structure:
CAS RN: 4762-50-9
CAS Name: aniline; phenylphosphonic acid
OPENEYE Name: aniline; phenylphosphonic acid
IUPAC Name: aniline; phenylphosphonic acid
SYSTEMATIC NAME: aniline; phenylphosphonic acid
MOLECULAR FORMULA: C12H14NO3P
MOLECULAR WEIGHT: 251.218221
SMILES: C1=CC=C(C=C1)N.C1=CC=C(C=C1)P(=O)(O)O
Structure:
CAS RN: 7149-18-0
CAS Name: 2-amino-1-cyclopentenecarboxylic acid ethyl ester
OPENEYE Name: ethyl 2-aminocyclopentene-1-carboxylate
IUPAC Name: ethyl 2-aminocyclopentene-1-carboxylate
SYSTEMATIC NAME: ethyl 2-azanylcyclopentene-1-carboxylate
MOLECULAR FORMULA: C8H13NO2
MOLECULAR WEIGHT: 155.19432
SMILES: CCOC(=O)C1=C(CCC1)N
Structure:
CAS RN: 10028-44-1
CAS Name: acetic acid [4,5,6-triacetyloxy-2-[(triphenylmethyl)oxymethyl]-3-oxanyl] ester
OPENEYE Name: [4,5,6-triacetoxy-2-(trityloxymethyl)tetrahydropyran-3-yl] acetate
IUPAC Name: [4,5,6-triacetyloxy-2-(trityloxymethyl)oxan-3-yl] acetate
SYSTEMATIC NAME: [4,5,6-triacetyloxy-2-[(triphenylmethyl)oxymethyl]oxan-3-yl] ethanoate
MOLECULAR FORMULA: C33H34O10
MOLECULAR WEIGHT: 590.61706
SMILES: CC(=O)OC1C(OC(C(C1OC(=O)C)OC(=O)C)OC(=O)C)COC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4
Structure:
CAS RN: 37074-90-1
CAS Name: acetic acid [4,5,6-triacetyloxy-2-[(triphenylmethyl)oxymethyl]-3-oxanyl] ester
OPENEYE Name: [4,5,6-triacetoxy-2-(trityloxymethyl)tetrahydropyran-3-yl] acetate
IUPAC Name: [4,5,6-triacetyloxy-2-(trityloxymethyl)oxan-3-yl] acetate
SYSTEMATIC NAME: [4,5,6-triacetyloxy-2-[(triphenylmethyl)oxymethyl]oxan-3-yl] ethanoate
MOLECULAR FORMULA: C33H34O10
MOLECULAR WEIGHT: 590.61706
SMILES: CC(=O)OC1C(OC(C(C1OC(=O)C)OC(=O)C)OC(=O)C)COC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4
Structure:
CAS RN: 3430-14-6
CAS Name: 6-methyl-3-pyridinamine
OPENEYE Name: 6-methylpyridin-3-amine
IUPAC Name: 6-methylpyridin-3-amine
SYSTEMATIC NAME: 6-methylpyridin-3-amine
MOLECULAR FORMULA: C6H8N2
MOLECULAR WEIGHT: 108.14112
SMILES: CC1=NC=C(C=C1)N
Structure:
CAS RN: 22532-87-2
CAS Name: 1-(3,4-dichlorophenoxy)-2,4-dinitrobenzene
OPENEYE Name: 1-(3,4-dichlorophenoxy)-2,4-dinitro-benzene
IUPAC Name: 1-(3,4-dichlorophenoxy)-2,4-dinitrobenzene
SYSTEMATIC NAME: 1-[3,4-bis(chloranyl)phenoxy]-2,4-dinitro-benzene
MOLECULAR FORMULA: C12H6Cl2N2O5
MOLECULAR WEIGHT: 329.09244
SMILES: C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])OC2=CC(=C(C=C2)Cl)Cl
Structure:
CAS RN: 83291-56-9
CAS Name: 2-[(4-chlorophenyl)methyl-nitrosoamino]acetic acid
OPENEYE Name: 2-[(4-chlorophenyl)methyl-nitroso-amino]acetic acid
IUPAC Name: 2-[(4-chlorophenyl)methyl-nitrosoamino]acetic acid
SYSTEMATIC NAME: 2-[(4-chlorophenyl)methyl-nitroso-amino]ethanoic acid
MOLECULAR FORMULA: C9H9ClN2O3
MOLECULAR WEIGHT: 228.63236
SMILES: C1=CC(=CC=C1CN(CC(=O)O)N=O)Cl
Structure:
CAS RN: 90797-58-3
CAS Name: 1-butyl-1,3-diazinane-2,4-dione
OPENEYE Name: 1-butylhexahydropyrimidine-2,4-dione
IUPAC Name: 1-butyl-1,3-diazinane-2,4-dione
SYSTEMATIC NAME: 1-butyl-1,3-diazinane-2,4-dione
MOLECULAR FORMULA: C8H14N2O2
MOLECULAR WEIGHT: 170.20896
SMILES: CCCCN1CCC(=O)NC1=O
Structure:
CAS RN: 6943-90-4
CAS Name: 1-(2-phenylethyl)pyrrole-2,5-dione
OPENEYE Name: 1-(2-phenylethyl)pyrrole-2,5-dione
IUPAC Name: 1-(2-phenylethyl)pyrrole-2,5-dione
SYSTEMATIC NAME: 1-(2-phenylethyl)pyrrole-2,5-dione
MOLECULAR FORMULA: C12H11NO2
MOLECULAR WEIGHT: 201.22124
SMILES: C1=CC=C(C=C1)CCN2C(=O)C=CC2=O
Structure:
CAS RN: 58942-04-4
CAS Name: 5-[(4-hydroxyphenyl)methyl]imidazolidine-2,4-dione
OPENEYE Name: 5-[(4-hydroxyphenyl)methyl]imidazolidine-2,4-dione
IUPAC Name: 5-[(4-hydroxyphenyl)methyl]imidazolidine-2,4-dione
SYSTEMATIC NAME: 5-[(4-hydroxyphenyl)methyl]imidazolidine-2,4-dione
MOLECULAR FORMULA: C10H10N2O3
MOLECULAR WEIGHT: 206.198
SMILES: C1=CC(=CC=C1CC2C(=O)NC(=O)N2)O
Structure:
CAS RN: 5232-99-5
CAS Name: 2-cyano-3,3-diphenyl-2-propenoic acid ethyl ester
OPENEYE Name: ethyl 2-cyano-3,3-diphenyl-prop-2-enoate
IUPAC Name: ethyl 2-cyano-3,3-diphenylprop-2-enoate
SYSTEMATIC NAME: ethyl 2-cyano-3,3-diphenyl-prop-2-enoate
MOLECULAR FORMULA: C18H15NO2
MOLECULAR WEIGHT: 277.3172
SMILES: CCOC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N
Structure:
CAS RN: 137902-95-5
CAS Name: 2-cyano-3,3-diphenyl-2-propenoic acid ethyl ester
OPENEYE Name: ethyl 2-cyano-3,3-diphenyl-prop-2-enoate
IUPAC Name: ethyl 2-cyano-3,3-diphenylprop-2-enoate
SYSTEMATIC NAME: ethyl 2-cyano-3,3-diphenyl-prop-2-enoate
MOLECULAR FORMULA: C18H15NO2
MOLECULAR WEIGHT: 277.3172
SMILES: CCOC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N
Structure:
CAS RN: 608-98-0
CAS Name: 2,4,6-trimethylbenzene-1,3-diol
OPENEYE Name: 2,4,6-trimethylbenzene-1,3-diol
IUPAC Name: 2,4,6-trimethylbenzene-1,3-diol
SYSTEMATIC NAME: 2,4,6-trimethylbenzene-1,3-diol
MOLECULAR FORMULA: C9H12O2
MOLECULAR WEIGHT: 152.19038
SMILES: CC1=CC(=C(C(=C1O)C)O)C
Structure:
CAS RN: 1971-49-9
CAS Name: 2-acetylisoindole-1,3-dione
OPENEYE Name: 2-acetylisoindoline-1,3-dione
IUPAC Name: 2-acetylisoindole-1,3-dione
SYSTEMATIC NAME: 2-ethanoylisoindole-1,3-dione
MOLECULAR FORMULA: C10H7NO3
MOLECULAR WEIGHT: 189.16748
SMILES: CC(=O)N1C(=O)C2=CC=CC=C2C1=O
Structure:
CAS RN: 76228-15-4
CAS Name: 3-butyl-3-propyl-1-octanol
OPENEYE Name: 3-butyl-3-propyl-octan-1-ol
IUPAC Name: 3-butyl-3-propyloctan-1-ol
SYSTEMATIC NAME: 3-butyl-3-propyl-octan-1-ol
MOLECULAR FORMULA: C15H32O
MOLECULAR WEIGHT: 228.41398
SMILES: CCCCCC(CCC)(CCCC)CCO
Structure:
CAS RN: 56739-21-0
CAS Name: 1-anilinopyrrole-2,5-dione
OPENEYE Name: 1-anilinopyrrole-2,5-dione
IUPAC Name: 1-anilinopyrrole-2,5-dione
SYSTEMATIC NAME: 1-phenylazanylpyrrole-2,5-dione
MOLECULAR FORMULA: C10H8N2O2
MOLECULAR WEIGHT: 188.18272
SMILES: C1=CC=C(C=C1)NN2C(=O)C=CC2=O
Structure:
CAS RN: 6637-45-2
CAS Name: 1-(2-naphthalenyl)pyrrole-2,5-dione
OPENEYE Name: 1-(2-naphthyl)pyrrole-2,5-dione
IUPAC Name: 1-naphthalen-2-ylpyrrole-2,5-dione
SYSTEMATIC NAME: 1-naphthalen-2-ylpyrrole-2,5-dione
MOLECULAR FORMULA: C14H9NO2
MOLECULAR WEIGHT: 223.22676
SMILES: C1=CC=C2C=C(C=CC2=C1)N3C(=O)C=CC3=O
Structure:
CAS RN: 31872-58-9
CAS Name: 1-(2,4-dichlorophenyl)pyrrole-2,5-dione
OPENEYE Name: 1-(2,4-dichlorophenyl)pyrrole-2,5-dione
IUPAC Name: 1-(2,4-dichlorophenyl)pyrrole-2,5-dione
SYSTEMATIC NAME: 1-(2,4-dichlorophenyl)pyrrole-2,5-dione
MOLECULAR FORMULA: C10H5Cl2NO2
MOLECULAR WEIGHT: 242.0582
SMILES: C1=CC(=C(C=C1Cl)Cl)N2C(=O)C=CC2=O
Structure:
CAS RN: 54116-90-4
CAS Name: acetic acid 1,3-bis(4-chlorophenoxy)propan-2-yl ester
OPENEYE Name: [2-(4-chlorophenoxy)-1-[(4-chlorophenoxy)methyl]ethyl] acetate
IUPAC Name: 1,3-bis(4-chlorophenoxy)propan-2-yl acetate
SYSTEMATIC NAME: 1,3-bis(4-chloranylphenoxy)propan-2-yl ethanoate
MOLECULAR FORMULA: C17H16Cl2O4
MOLECULAR WEIGHT: 355.21254
SMILES: CC(=O)OC(COC1=CC=C(C=C1)Cl)COC2=CC=C(C=C2)Cl
Structure:
CAS RN: 51202-80-3
CAS Name: 2,6-ditert-butyl-3-methylphenol
OPENEYE Name: 2,6-ditert-butyl-3-methyl-phenol
IUPAC Name: 2,6-ditert-butyl-3-methylphenol
SYSTEMATIC NAME: 2,6-ditert-butyl-3-methyl-phenol
MOLECULAR FORMULA: C15H24O
MOLECULAR WEIGHT: 220.35046
SMILES: CC1=C(C(=C(C=C1)C(C)(C)C)O)C(C)(C)C
Structure:
CAS RN: 6945-89-7
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C14H13ClN4
MOLECULAR WEIGHT: 272.73282
SMILES: C1C2CC(C1C3C2N(N=N3)C4=CC=CC=C4)(C#N)Cl
Structure:
CAS RN: 6945-88-6
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C19H18N6
MOLECULAR WEIGHT: 330.38642
SMILES: C1C2C3C(C1C4C2N=NN4C5=CC=CC=C5)N(N=N3)C6=CC=CC=C6
Structure:
CAS RN: 83920-75-6
CAS Name: 1,3-dinitro-2-(3-nitrophenoxy)benzene
OPENEYE Name: 1,3-dinitro-2-(3-nitrophenoxy)benzene
IUPAC Name: 1,3-dinitro-2-(3-nitrophenoxy)benzene
SYSTEMATIC NAME: 1,3-dinitro-2-(3-nitrophenoxy)benzene
MOLECULAR FORMULA: C12H7N3O7
MOLECULAR WEIGHT: 305.19988
SMILES: C1=CC(=CC(=C1)OC2=C(C=CC=C2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
Structure:
CAS RN: 110157-92-1
CAS Name: 1,3,5-trinitro-2-(4-nitrophenoxy)benzene
OPENEYE Name: 1,3,5-trinitro-2-(4-nitrophenoxy)benzene
IUPAC Name: 1,3,5-trinitro-2-(4-nitrophenoxy)benzene
SYSTEMATIC NAME: 1,3,5-trinitro-2-(4-nitrophenoxy)benzene
MOLECULAR FORMULA: C12H6N4O9
MOLECULAR WEIGHT: 350.19744
SMILES: C1=CC(=CC=C1[N+](=O)[O-])OC2=C(C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
Structure:
CAS RN: 83917-57-1
CAS Name: 1,4-dimethoxy-2,3-dinitrobenzene
OPENEYE Name: 1,4-dimethoxy-2,3-dinitro-benzene
IUPAC Name: 1,4-dimethoxy-2,3-dinitrobenzene
SYSTEMATIC NAME: 1,4-dimethoxy-2,3-dinitro-benzene
MOLECULAR FORMULA: C8H8N2O6
MOLECULAR WEIGHT: 228.15892
SMILES: COC1=C(C(=C(C=C1)OC)[N+](=O)[O-])[N+](=O)[O-]
Structure:
CAS RN: 91906-66-0
CAS Name: heptanedioic acid bis(prop-2-enyl) ester
OPENEYE Name: diallyl heptanedioate
IUPAC Name: bis(prop-2-enyl) heptanedioate
SYSTEMATIC NAME: bis(prop-2-enyl) heptanedioate
MOLECULAR FORMULA: C13H20O4
MOLECULAR WEIGHT: 240.2955
SMILES: C=CCOC(=O)CCCCCC(=O)OCC=C
Structure:
CAS RN: 51527-96-9
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C22H15NO3S
MOLECULAR WEIGHT: 373.4244
SMILES: CC(=O)N1C2=C(C3=CC=CC=C3C=C2)S(=O)(=O)C4=C1C5=CC=CC=C5C=C4
Structure:
CAS RN: 6945-72-8
CAS Name: 12-methylbenzo[a]phenoxazine
OPENEYE Name: 12-methylbenzo[a]phenoxazine
IUPAC Name: 12-methylbenzo[a]phenoxazine
SYSTEMATIC NAME: 12-methylbenzo[a]phenoxazine
MOLECULAR FORMULA: C17H13NO
MOLECULAR WEIGHT: 247.29122
SMILES: CN1C2=CC=CC=C2OC3=C1C4=CC=CC=C4C=C3
Structure:
CAS RN: 83910-34-3
CAS Name: 1-(12-benzo[a]phenoxazinyl)ethanone
OPENEYE Name: 1-benzo[a]phenoxazin-12-ylethanone
IUPAC Name: 1-benzo[a]phenoxazin-12-ylethanone
SYSTEMATIC NAME: 1-benzo[a]phenoxazin-12-ylethanone
MOLECULAR FORMULA: C18H13NO2
MOLECULAR WEIGHT: 275.30132
SMILES: CC(=O)N1C2=CC=CC=C2OC3=C1C4=CC=CC=C4C=C3
Structure:
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