CAS RN: 5199-23-5
CAS Name: 9-phenanthrenecarboxylic acid ethyl ester
OPENEYE Name: ethyl phenanthrene-9-carboxylate
IUPAC Name: ethyl phenanthrene-9-carboxylate
SYSTEMATIC NAME: ethyl phenanthrene-9-carboxylate
MOLECULAR FORMULA: C17H14O2
MOLECULAR WEIGHT: 250.29186
SMILES: CCOC(=O)C1=CC2=CC=CC=C2C3=CC=CC=C31
Structure:
CAS RN: 5521-58-4
CAS Name: 5-methyl-2-pyrazinamine
OPENEYE Name: 5-methylpyrazin-2-amine
IUPAC Name: 5-methylpyrazin-2-amine
SYSTEMATIC NAME: 5-methylpyrazin-2-amine
MOLECULAR FORMULA: C5H7N3
MOLECULAR WEIGHT: 109.12918
SMILES: CC1=CN=C(C=N1)N
Structure:
CAS RN: 86604-94-6
CAS Name: 4-chloro-5-methyl-1H-imidazole
OPENEYE Name: 4-chloro-5-methyl-1H-imidazole
IUPAC Name: 4-chloro-5-methyl-1H-imidazole
SYSTEMATIC NAME: 4-chloranyl-5-methyl-1H-imidazole
MOLECULAR FORMULA: C4H5ClN2
MOLECULAR WEIGHT: 116.5489
SMILES: CC1=C(N=CN1)Cl
Structure:
CAS RN: 69131-34-6
CAS Name: 14,14-bis(ethylthio)-7-dispiro[5.1.5^{8}.1^{6}]tetradecanone
OPENEYE Name: 14,14-bis(ethylsulfanyl)dispiro[5.1.5^{8}.1^{6}]tetradecan-7-one
IUPAC Name: 14,14-bis(ethylsulfanyl)dispiro[5.1.5^{8}.1^{6}]tetradecan-7-one
SYSTEMATIC NAME: 14,14-bis(ethylsulfanyl)dispiro[5.1.5^{8}.1^{6}]tetradecan-7-one
MOLECULAR FORMULA: C18H30OS2
MOLECULAR WEIGHT: 326.5602
SMILES: CCSC1(C2(CCCCC2)C(=O)C13CCCCC3)SCC
Structure:
CAS RN: 3466-76-0
CAS Name: 3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
OPENEYE Name: 3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
IUPAC Name: 3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
SYSTEMATIC NAME: 3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
MOLECULAR FORMULA: C17H25NO3
MOLECULAR WEIGHT: 291.3853
SMILES: CCC1CN2CCC3=CC(=C(C=C3C2CC1O)OC)OC
Structure:
CAS RN: 53760-97-7
CAS Name: 3-(4-aminophenyl)sulfonyl-5-methylbenzene-1,2-diol
OPENEYE Name: 3-(4-aminophenyl)sulfonyl-5-methyl-benzene-1,2-diol
IUPAC Name: 3-(4-aminophenyl)sulfonyl-5-methylbenzene-1,2-diol
SYSTEMATIC NAME: 3-(4-aminophenyl)sulfonyl-5-methyl-benzene-1,2-diol
MOLECULAR FORMULA: C13H13NO4S
MOLECULAR WEIGHT: 279.31162
SMILES: CC1=CC(=C(C(=C1)S(=O)(=O)C2=CC=C(C=C2)N)O)O
Structure:
CAS RN: 53760-95-5
CAS Name: 3-(benzenesulfonyl)-5-methylbenzene-1,2-diol
OPENEYE Name: 3-(benzenesulfonyl)-5-methyl-benzene-1,2-diol
IUPAC Name: 3-(benzenesulfonyl)-5-methylbenzene-1,2-diol
SYSTEMATIC NAME: 5-methyl-3-(phenylsulfonyl)benzene-1,2-diol
MOLECULAR FORMULA: C13H12O4S
MOLECULAR WEIGHT: 264.29698
SMILES: CC1=CC(=C(C(=C1)S(=O)(=O)C2=CC=CC=C2)O)O
Structure:
CAS RN: 54186-03-7
CAS Name: N-[4-(4-bromophenoxy)but-2-ynyl]-N-methylaniline
OPENEYE Name: N-[4-(4-bromophenoxy)but-2-ynyl]-N-methyl-aniline
IUPAC Name: N-[4-(4-bromophenoxy)but-2-ynyl]-N-methylaniline
SYSTEMATIC NAME: N-[4-(4-bromanylphenoxy)but-2-ynyl]-N-methyl-aniline
MOLECULAR FORMULA: C17H16BrNO
MOLECULAR WEIGHT: 330.21904
SMILES: CN(CC#CCOC1=CC=C(C=C1)Br)C2=CC=CC=C2
Structure:
CAS RN: 42585-77-3
CAS Name: 3-methyl-2-nonadecenoic acid methyl ester
OPENEYE Name: methyl 3-methylnonadec-2-enoate
IUPAC Name: methyl 3-methylnonadec-2-enoate
SYSTEMATIC NAME: methyl 3-methylnonadec-2-enoate
MOLECULAR FORMULA: C21H40O2
MOLECULAR WEIGHT: 324.5411
SMILES: CCCCCCCCCCCCCCCCC(=CC(=O)OC)C
Structure:
CAS RN: 87862-98-4
CAS Name: 2-amino-3-(methylsulfonimidoyl)propanoic acid
OPENEYE Name: 2-amino-3-(methylsulfonimidoyl)propanoic acid
IUPAC Name: 2-amino-3-(methylsulfonimidoyl)propanoic acid
SYSTEMATIC NAME: 2-azanyl-3-(methylsulfonimidoyl)propanoic acid
MOLECULAR FORMULA: C4H10N2O3S
MOLECULAR WEIGHT: 166.1988
SMILES: CS(=N)(=O)CC(C(=O)O)N
Structure:
CAS RN: 2974-95-0
CAS Name: 1-iodo-3-phenoxybenzene
OPENEYE Name: 1-iodo-3-phenoxy-benzene
IUPAC Name: 1-iodo-3-phenoxybenzene
SYSTEMATIC NAME: 1-iodanyl-3-phenoxy-benzene
MOLECULAR FORMULA: C12H9IO
MOLECULAR WEIGHT: 296.10373
SMILES: C1=CC=C(C=C1)OC2=CC(=CC=C2)I
Structure:
CAS RN: 7526-44-5
CAS Name: 1-[bis(3-phenylpropyl)phosphoryloxy]-3-(trifluoromethyl)benzene
OPENEYE Name: 1-[bis(3-phenylpropyl)phosphoryloxy]-3-(trifluoromethyl)benzene
IUPAC Name: 1-[bis(3-phenylpropyl)phosphoryloxy]-3-(trifluoromethyl)benzene
SYSTEMATIC NAME: 1-[bis(3-phenylpropyl)phosphoryloxy]-3-(trifluoromethyl)benzene
MOLECULAR FORMULA: C25H26F3O2P
MOLECULAR WEIGHT: 446.441711
SMILES: C1=CC=C(C=C1)CCCP(=O)(CCCC2=CC=CC=C2)OC3=CC=CC(=C3)C(F)(F)F
Structure:
CAS RN: 31909-46-3
CAS Name: [2-(carbamoylhydrazinylidene)ethylideneamino]urea
OPENEYE Name: [2-(carbamoylhydrazono)ethylideneamino]urea
IUPAC Name: [2-(carbamoylhydrazinylidene)ethylideneamino]urea
SYSTEMATIC NAME: 1-[2-(aminocarbonylhydrazinylidene)ethylideneamino]urea
MOLECULAR FORMULA: C4H8N6O2
MOLECULAR WEIGHT: 172.14532
SMILES: C(=NNC(=O)N)C=NNC(=O)N
Structure:
CAS RN: 56058-21-0
CAS Name: 1-(3-hydroxypropyl)pyrrolidine-2,5-dione
OPENEYE Name: 1-(3-hydroxypropyl)pyrrolidine-2,5-dione
IUPAC Name: 1-(3-hydroxypropyl)pyrrolidine-2,5-dione
SYSTEMATIC NAME: 1-(3-oxidanylpropyl)pyrrolidine-2,5-dione
MOLECULAR FORMULA: C7H11NO3
MOLECULAR WEIGHT: 157.16714
SMILES: C1CC(=O)N(C1=O)CCCO
Structure:
CAS RN: 29311-34-0
CAS Name: acetic acid (2,6-ditert-butyl-4-methylphenyl) ester
OPENEYE Name: (2,6-ditert-butyl-4-methyl-phenyl) acetate
IUPAC Name: (2,6-ditert-butyl-4-methylphenyl) acetate
SYSTEMATIC NAME: (2,6-ditert-butyl-4-methyl-phenyl) ethanoate
MOLECULAR FORMULA: C17H26O2
MOLECULAR WEIGHT: 262.38714
SMILES: CC1=CC(=C(C(=C1)C(C)(C)C)OC(=O)C)C(C)(C)C
Structure:
CAS RN: 67739-12-2
CAS Name: 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-formamidopropanedioic acid diethyl ester
OPENEYE Name: diethyl 2-[(3,5-ditert-butyl-4-hydroxy-phenyl)methyl]-2-formamido-propanedioate
IUPAC Name: diethyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-formamidopropanedioate
SYSTEMATIC NAME: diethyl 2-[(3,5-ditert-butyl-4-oxidanyl-phenyl)methyl]-2-formamido-propanedioate
MOLECULAR FORMULA: C23H35NO6
MOLECULAR WEIGHT: 421.5271
SMILES: CCOC(=O)C(CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C)(C(=O)OCC)NC=O
Structure:
CAS RN: 88140-44-7
CAS Name: 2-chloro-3,5-dinitroaniline
OPENEYE Name: 2-chloro-3,5-dinitro-aniline
IUPAC Name: 2-chloro-3,5-dinitroaniline
SYSTEMATIC NAME: 2-chloranyl-3,5-dinitro-aniline
MOLECULAR FORMULA: C6H4ClN3O4
MOLECULAR WEIGHT: 217.56666
SMILES: C1=C(C=C(C(=C1[N+](=O)[O-])Cl)N)[N+](=O)[O-]
Structure:
CAS RN: 50309-97-2
CAS Name: 2,2,2-trifluoroacetic acid; 2,2,2-trifluoro-N-[2-(1H-imidazol-5-yl)ethyl]acetamide
OPENEYE Name: 2,2,2-trifluoroacetic acid; 2,2,2-trifluoro-N-[2-(1H-imidazol-5-yl)ethyl]acetamide
IUPAC Name: 2,2,2-trifluoroacetic acid; 2,2,2-trifluoro-N-[2-(1H-imidazol-5-yl)ethyl]acetamide
SYSTEMATIC NAME: 2,2,2-tris(fluoranyl)ethanoic acid; 2,2,2-tris(fluoranyl)-N-[2-(1H-imidazol-5-yl)ethyl]ethanamide
MOLECULAR FORMULA: C9H9F6N3O3
MOLECULAR WEIGHT: 321.176479
SMILES: C1=C(NC=N1)CCNC(=O)C(F)(F)F.C(=O)(C(F)(F)F)O
Structure:
CAS RN: 453-72-5
CAS Name: 1-fluoro-4-methylsulfonyl-2-nitrobenzene
OPENEYE Name: 1-fluoro-4-methylsulfonyl-2-nitro-benzene
IUPAC Name: 1-fluoro-4-methylsulfonyl-2-nitrobenzene
SYSTEMATIC NAME: 1-fluoranyl-4-methylsulfonyl-2-nitro-benzene
MOLECULAR FORMULA: C7H6FNO4S
MOLECULAR WEIGHT: 219.190243
SMILES: CS(=O)(=O)C1=CC(=C(C=C1)F)[N+](=O)[O-]
Structure:
CAS RN: 2211-27-0
CAS Name: acetic acid (4-hydroxy-2-methyl-1-naphthalenyl) ester
OPENEYE Name: (4-hydroxy-2-methyl-1-naphthyl) acetate
IUPAC Name: (4-hydroxy-2-methylnaphthalen-1-yl) acetate
SYSTEMATIC NAME: (2-methyl-4-oxidanyl-naphthalen-1-yl) ethanoate
MOLECULAR FORMULA: C13H12O3
MOLECULAR WEIGHT: 216.23258
SMILES: CC1=C(C2=CC=CC=C2C(=C1)O)OC(=O)C
Structure:
CAS RN: 21690-26-6
CAS Name: 6-bromo-2,2-dimethyl-1-cyclohexanone
OPENEYE Name: 6-bromo-2,2-dimethyl-cyclohexanone
IUPAC Name: 6-bromo-2,2-dimethylcyclohexan-1-one
SYSTEMATIC NAME: 6-bromanyl-2,2-dimethyl-cyclohexan-1-one
MOLECULAR FORMULA: C8H13BrO
MOLECULAR WEIGHT: 205.09222
SMILES: CC1(CCCC(C1=O)Br)C
Structure:
CAS RN: 82214-83-3
CAS Name: 2-chloro-3-(3-methylbut-2-enyl)naphthalene-1,4-dione
OPENEYE Name: 2-chloro-3-(3-methylbut-2-enyl)naphthalene-1,4-dione
IUPAC Name: 2-chloro-3-(3-methylbut-2-enyl)naphthalene-1,4-dione
SYSTEMATIC NAME: 2-chloranyl-3-(3-methylbut-2-enyl)naphthalene-1,4-dione
MOLECULAR FORMULA: C15H13ClO2
MOLECULAR WEIGHT: 260.71552
SMILES: CC(=CCC1=C(C(=O)C2=CC=CC=C2C1=O)Cl)C
Structure:
CAS RN: 20727-61-1
CAS Name: 6-hydroxy-2-[(4-methoxyphenyl)methylidene]-3-benzofuranone
OPENEYE Name: 6-hydroxy-2-[(4-methoxyphenyl)methylene]benzofuran-3-one
IUPAC Name: 6-hydroxy-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
SYSTEMATIC NAME: 2-[(4-methoxyphenyl)methylidene]-6-oxidanyl-1-benzofuran-3-one
MOLECULAR FORMULA: C16H12O4
MOLECULAR WEIGHT: 268.26408
SMILES: COC1=CC=C(C=C1)C=C2C(=O)C3=C(O2)C=C(C=C3)O
Structure:
CAS RN: 5786-54-9
CAS Name: 6-hydroxy-2-[(4-hydroxyphenyl)methylidene]-3-benzofuranone
OPENEYE Name: 6-hydroxy-2-[(4-hydroxyphenyl)methylene]benzofuran-3-one
IUPAC Name: 6-hydroxy-2-[(4-hydroxyphenyl)methylidene]-1-benzofuran-3-one
SYSTEMATIC NAME: 2-[(4-hydroxyphenyl)methylidene]-6-oxidanyl-1-benzofuran-3-one
MOLECULAR FORMULA: C15H10O4
MOLECULAR WEIGHT: 254.2375
SMILES: C1=CC(=CC=C1C=C2C(=O)C3=C(O2)C=C(C=C3)O)O
Structure:
CAS RN: 92439-14-0
CAS Name: 6-hydroxy-2-[(4-hydroxyphenyl)methylidene]-3-benzofuranone
OPENEYE Name: 6-hydroxy-2-[(4-hydroxyphenyl)methylene]benzofuran-3-one
IUPAC Name: 6-hydroxy-2-[(4-hydroxyphenyl)methylidene]-1-benzofuran-3-one
SYSTEMATIC NAME: 2-[(4-hydroxyphenyl)methylidene]-6-oxidanyl-1-benzofuran-3-one
MOLECULAR FORMULA: C15H10O4
MOLECULAR WEIGHT: 254.2375
SMILES: C1=CC(=CC=C1C=C2C(=O)C3=C(O2)C=C(C=C3)O)O
Structure:
CAS RN: 32396-79-5
CAS Name: 6-hydroxy-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-3-benzofuranone
OPENEYE Name: 6-hydroxy-2-[(3-hydroxy-4-methoxy-phenyl)methylene]benzofuran-3-one
IUPAC Name: 6-hydroxy-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-1-benzofuran-3-one
SYSTEMATIC NAME: 2-[(4-methoxy-3-oxidanyl-phenyl)methylidene]-6-oxidanyl-1-benzofuran-3-one
MOLECULAR FORMULA: C16H12O5
MOLECULAR WEIGHT: 284.26348
SMILES: COC1=C(C=C(C=C1)C=C2C(=O)C3=C(O2)C=C(C=C3)O)O
Structure:
CAS RN: 19155-24-9
CAS Name: 3,3-dimethyl-1H-indol-2-one
OPENEYE Name: 3,3-dimethylindolin-2-one
IUPAC Name: 3,3-dimethyl-1H-indol-2-one
SYSTEMATIC NAME: 3,3-dimethyl-1H-indol-2-one
MOLECULAR FORMULA: C10H11NO
MOLECULAR WEIGHT: 161.20044
SMILES: CC1(C2=CC=CC=C2NC1=O)C
Structure:
CAS RN: 39522-25-3
CAS Name: 7-methyl-4H-1,4-benzoxazin-3-one
OPENEYE Name: 7-methyl-4H-1,4-benzoxazin-3-one
IUPAC Name: 7-methyl-4H-1,4-benzoxazin-3-one
SYSTEMATIC NAME: 7-methyl-4H-1,4-benzoxazin-3-one
MOLECULAR FORMULA: C9H9NO2
MOLECULAR WEIGHT: 163.17326
SMILES: CC1=CC2=C(C=C1)NC(=O)CO2
Structure:
CAS RN: 23346-82-9
CAS Name: 2-bromo-3,4,5-trimethoxybenzoic acid
OPENEYE Name: 2-bromo-3,4,5-trimethoxy-benzoic acid
IUPAC Name: 2-bromo-3,4,5-trimethoxybenzoic acid
SYSTEMATIC NAME: 2-bromanyl-3,4,5-trimethoxy-benzoic acid
MOLECULAR FORMULA: C10H11BrO5
MOLECULAR WEIGHT: 291.09534
SMILES: COC1=C(C(=C(C(=C1)C(=O)O)Br)OC)OC
Structure:
CAS RN: 3934-92-7
CAS Name: 2,3,4,5-tetrahydroxybenzoic acid
OPENEYE Name: 2,3,4,5-tetrahydroxybenzoic acid
IUPAC Name: 2,3,4,5-tetrahydroxybenzoic acid
SYSTEMATIC NAME: 2,3,4,5-tetrakis(oxidanyl)benzoic acid
MOLECULAR FORMULA: C7H6O6
MOLECULAR WEIGHT: 186.11894
SMILES: C1=C(C(=C(C(=C1O)O)O)O)C(=O)O
Structure:
CAS RN: 14771-00-7
CAS Name: 5,6-dihydroxy-3-benzofuranone
OPENEYE Name: 5,6-dihydroxybenzofuran-3-one
IUPAC Name: 5,6-dihydroxy-1-benzofuran-3-one
SYSTEMATIC NAME: 5,6-bis(oxidanyl)-1-benzofuran-3-one
MOLECULAR FORMULA: C8H6O4
MOLECULAR WEIGHT: 166.13084
SMILES: C1C(=O)C2=CC(=C(C=C2O1)O)O
Structure:
CAS RN: 31297-30-0
CAS Name: 4,7-dimethylbenzofuran-2,3-dione
OPENEYE Name: 4,7-dimethylbenzofuran-2,3-dione
IUPAC Name: 4,7-dimethyl-1-benzofuran-2,3-dione
SYSTEMATIC NAME: 4,7-dimethyl-1-benzofuran-2,3-dione
MOLECULAR FORMULA: C10H8O3
MOLECULAR WEIGHT: 176.16872
SMILES: CC1=C2C(=C(C=C1)C)OC(=O)C2=O
Structure:
CAS RN: 86347-10-6
CAS Name: 4-(diphenylmethyl)-5-methyl-1H-imidazole
OPENEYE Name: 4-benzhydryl-5-methyl-1H-imidazole
IUPAC Name: 4-benzhydryl-5-methyl-1H-imidazole
SYSTEMATIC NAME: 4-(diphenylmethyl)-5-methyl-1H-imidazole
MOLECULAR FORMULA: C17H16N2
MOLECULAR WEIGHT: 248.32234
SMILES: CC1=C(N=CN1)C(C2=CC=CC=C2)C3=CC=CC=C3
Structure:
CAS RN: 50580-60-4
CAS Name: N-[2-(2-amino-1H-imidazol-5-yl)ethyl]-2,2,2-trifluoroacetamide
OPENEYE Name: N-[2-(2-amino-1H-imidazol-5-yl)ethyl]-2,2,2-trifluoro-acetamide
IUPAC Name: N-[2-(2-amino-1H-imidazol-5-yl)ethyl]-2,2,2-trifluoroacetamide
SYSTEMATIC NAME: N-[2-(2-azanyl-1H-imidazol-5-yl)ethyl]-2,2,2-tris(fluoranyl)ethanamide
MOLECULAR FORMULA: C7H9F3N4O
MOLECULAR WEIGHT: 222.16777
SMILES: C1=C(NC(=N1)N)CCNC(=O)C(F)(F)F
Structure:
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