CAS RN: 83467-36-1
CAS Name: 4-(2-iodoethyl)-3,5-dimethylisoxazole
OPENEYE Name: 4-(2-iodoethyl)-3,5-dimethyl-isoxazole
IUPAC Name: 4-(2-iodoethyl)-3,5-dimethyl-1,2-oxazole
SYSTEMATIC NAME: 4-(2-iodanylethyl)-3,5-dimethyl-1,2-oxazole
MOLECULAR FORMULA: C7H10INO
MOLECULAR WEIGHT: 251.06487
SMILES: CC1=C(C(=NO1)C)CCI
Structure:
CAS RN: 72351-49-6
CAS Name: 1-(phenylmethyl)-3-pyrrolidinecarboxaldehyde
OPENEYE Name: 1-benzylpyrrolidine-3-carbaldehyde
IUPAC Name: 1-benzylpyrrolidine-3-carbaldehyde
SYSTEMATIC NAME: 1-(phenylmethyl)pyrrolidine-3-carbaldehyde
MOLECULAR FORMULA: C12H15NO
MOLECULAR WEIGHT: 189.2536
SMILES: C1CN(CC1C=O)CC2=CC=CC=C2
Structure:
CAS RN: 52927-22-7
CAS Name: 6-hydroxy-2-naphthalenecarbonitrile
OPENEYE Name: 6-hydroxynaphthalene-2-carbonitrile
IUPAC Name: 6-hydroxynaphthalene-2-carbonitrile
SYSTEMATIC NAME: 6-oxidanylnaphthalene-2-carbonitrile
MOLECULAR FORMULA: C11H7NO
MOLECULAR WEIGHT: 169.17938
SMILES: C1=CC2=C(C=CC(=C2)O)C=C1C#N
Structure:
CAS RN: 181058-08-2
CAS Name: 1,3,5-tris(bromomethyl)-2,4,6-triethylbenzene
OPENEYE Name: 1,3,5-tris(bromomethyl)-2,4,6-triethyl-benzene
IUPAC Name: 1,3,5-tris(bromomethyl)-2,4,6-triethylbenzene
SYSTEMATIC NAME: 1,3,5-tris(bromomethyl)-2,4,6-triethyl-benzene
MOLECULAR FORMULA: C15H21Br3
MOLECULAR WEIGHT: 441.03924
SMILES: CCC1=C(C(=C(C(=C1CBr)CC)CBr)CC)CBr
Structure:
CAS RN: 256383-45-6
CAS Name: (4-nonylphenyl)boronic acid
OPENEYE Name: (4-nonylphenyl)boronic acid
IUPAC Name: (4-nonylphenyl)boronic acid
SYSTEMATIC NAME: (4-nonylphenyl)boronic acid
MOLECULAR FORMULA: C15H25BO2
MOLECULAR WEIGHT: 248.1688
SMILES: B(C1=CC=C(C=C1)CCCCCCCCC)(O)O
Structure:
CAS RN: 121219-12-3
CAS Name: (4-pentylphenyl)boronic acid
OPENEYE Name: (4-pentylphenyl)boronic acid
IUPAC Name: (4-pentylphenyl)boronic acid
SYSTEMATIC NAME: (4-pentylphenyl)boronic acid
MOLECULAR FORMULA: C11H17BO2
MOLECULAR WEIGHT: 192.06248
SMILES: B(C1=CC=C(C=C1)CCCCC)(O)O
Structure:
CAS RN: 374538-04-2
CAS Name: (4-cyclohexylphenyl)boronic acid
OPENEYE Name: (4-cyclohexylphenyl)boronic acid
IUPAC Name: (4-cyclohexylphenyl)boronic acid
SYSTEMATIC NAME: (4-cyclohexylphenyl)boronic acid
MOLECULAR FORMULA: C12H17BO2
MOLECULAR WEIGHT: 204.07318
SMILES: B(C1=CC=C(C=C1)C2CCCCC2)(O)O
Structure:
CAS RN: 4688-76-0
CAS Name: (2-phenylphenyl)boronic acid
OPENEYE Name: (2-phenylphenyl)boronic acid
IUPAC Name: (2-phenylphenyl)boronic acid
SYSTEMATIC NAME: (2-phenylphenyl)boronic acid
MOLECULAR FORMULA: C12H11BO2
MOLECULAR WEIGHT: 198.02554
SMILES: B(C1=CC=CC=C1C2=CC=CC=C2)(O)O
Structure:
CAS RN: 14727-25-4
CAS Name: 6-methyl-1H-quinazoline-2,4-dithione
OPENEYE Name: 6-methyl-1H-quinazoline-2,4-dithione
IUPAC Name: 6-methyl-1H-quinazoline-2,4-dithione
SYSTEMATIC NAME: 6-methyl-1H-quinazoline-2,4-dithione
MOLECULAR FORMULA: C9H8N2S2
MOLECULAR WEIGHT: 208.30322
SMILES: CC1=CC2=C(C=C1)NC(=S)NC2=S
Structure:
CAS RN: 28668-17-9
CAS Name: 3-methyl-5-sulfanylidene-2,4-dihydropyrazolo[4,3-d]pyrimidin-7-one
OPENEYE Name: 3-methyl-5-thioxo-2,4-dihydropyrazolo[4,3-d]pyrimidin-7-one
IUPAC Name: 3-methyl-5-sulfanylidene-2,4-dihydropyrazolo[4,3-d]pyrimidin-7-one
SYSTEMATIC NAME: 3-methyl-5-sulfanylidene-2,4-dihydropyrazolo[4,3-d]pyrimidin-7-one
MOLECULAR FORMULA: C6H6N4OS
MOLECULAR WEIGHT: 182.20304
SMILES: CC1=C2C(=NN1)C(=O)NC(=S)N2
Structure:
CAS RN: 68498-55-5
CAS Name: 1-cyclopentyl-1,3,5-triazine-2,4-dithione
OPENEYE Name: 1-cyclopentyl-1,3,5-triazine-2,4-dithione
IUPAC Name: 1-cyclopentyl-1,3,5-triazine-2,4-dithione
SYSTEMATIC NAME: 1-cyclopentyl-1,3,5-triazine-2,4-dithione
MOLECULAR FORMULA: C8H11N3S2
MOLECULAR WEIGHT: 213.32304
SMILES: C1CCC(C1)N2C=NC(=S)NC2=S
Structure:
CAS RN: 21582-59-2
CAS Name: N-[[2-(4-morpholinyl)-1-cyclopentenyl]-sulfanylidenemethyl]carbamic acid ethyl ester
OPENEYE Name: ethyl N-(2-morpholinocyclopentene-1-carbothioyl)carbamate
IUPAC Name: ethyl N-(2-morpholin-4-ylcyclopentene-1-carbothioyl)carbamate
SYSTEMATIC NAME: ethyl N-(2-morpholin-4-ylcyclopenten-1-yl)carbothioylcarbamate
MOLECULAR FORMULA: C13H20N2O3S
MOLECULAR WEIGHT: 284.3745
SMILES: CCOC(=O)NC(=S)C1=C(CCC1)N2CCOCC2
Structure:
CAS RN: 34771-17-0
CAS Name: 5-amino-6-sulfanylidene-1,3-diazinane-2,4-dione
OPENEYE Name: 5-amino-6-thioxo-hexahydropyrimidine-2,4-dione
IUPAC Name: 5-amino-6-sulfanylidene-1,3-diazinane-2,4-dione
SYSTEMATIC NAME: 5-azanyl-6-sulfanylidene-1,3-diazinane-2,4-dione
MOLECULAR FORMULA: C4H5N3O2S
MOLECULAR WEIGHT: 159.1664
SMILES: C1(C(=O)NC(=O)NC1=S)N
Structure:
CAS RN: 15870-59-4
CAS Name: 2-[(2-aminophenyl)methylthio]-3,7-dihydropurin-6-one
OPENEYE Name: 2-[(2-aminophenyl)methylsulfanyl]-3,7-dihydropurin-6-one
IUPAC Name: 2-[(2-aminophenyl)methylsulfanyl]-3,7-dihydropurin-6-one
SYSTEMATIC NAME: 2-[(2-aminophenyl)methylsulfanyl]-3,7-dihydropurin-6-one
MOLECULAR FORMULA: C12H11N5OS
MOLECULAR WEIGHT: 273.31364
SMILES: C1=CC=C(C(=C1)CSC2=NC(=O)C3=C(N2)N=CN3)N
Structure:
CAS RN: 19508-94-2
CAS Name: 5-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-4-imidazolecarbothioamide
OPENEYE Name: 5-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]imidazole-4-carbothioamide
IUPAC Name: 5-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carbothioamide
SYSTEMATIC NAME: 5-azanyl-1-[5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]imidazole-4-carbothioamide
MOLECULAR FORMULA: C9H14N4O4S
MOLECULAR WEIGHT: 274.29686
SMILES: C1=NC(=C(N1C2C(C(C(O2)CO)O)O)N)C(=S)N
Structure:
CAS RN: 16051-65-3
CAS Name: 6-(3-methylbut-2-enylamino)-3,7-dihydropurin-2-one
OPENEYE Name: 6-(3-methylbut-2-enylamino)-3,7-dihydropurin-2-one
IUPAC Name: 6-(3-methylbut-2-enylamino)-3,7-dihydropurin-2-one
SYSTEMATIC NAME: 6-(3-methylbut-2-enylamino)-3,7-dihydropurin-2-one
MOLECULAR FORMULA: C10H13N5O
MOLECULAR WEIGHT: 219.24312
SMILES: CC(=CCNC1=NC(=O)NC2=C1NC=N2)C
Structure:
CAS RN: 57071-73-5
CAS Name: 7-[3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-4-(methylamino)-5-pyrrolo[2,3-d]pyrimidinecarbothioamide
OPENEYE Name: 7-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-4-(methylamino)pyrrolo[2,3-d]pyrimidine-5-carbothioamide
IUPAC Name: 7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(methylamino)pyrrolo[2,3-d]pyrimidine-5-carbothioamide
SYSTEMATIC NAME: 7-[5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-4-(methylamino)pyrrolo[2,3-d]pyrimidine-5-carbothioamide
MOLECULAR FORMULA: C13H17N5O4S
MOLECULAR WEIGHT: 339.37018
SMILES: CNC1=NC=NC2=C1C(=CN2C3C(C(C(O3)CO)O)O)C(=S)N
Structure:
CAS RN: 667437-95-8
CAS Name: 3-[(4-chlorophenyl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
OPENEYE Name: 4-allyl-3-[(4-chlorophenyl)methyl]-1H-1,2,4-triazole-5-thione
IUPAC Name: 3-[(4-chlorophenyl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SYSTEMATIC NAME: 3-[(4-chlorophenyl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
MOLECULAR FORMULA: C12H12ClN3S
MOLECULAR WEIGHT: 265.76178
SMILES: C=CCN1C(=NNC1=S)CC2=CC=C(C=C2)Cl
Structure:
CAS RN: 21771-88-0
CAS Name: 2-(4-chlorophenyl)-2-phenylacetic acid
OPENEYE Name: 2-(4-chlorophenyl)-2-phenyl-acetic acid
IUPAC Name: 2-(4-chlorophenyl)-2-phenylacetic acid
SYSTEMATIC NAME: 2-(4-chlorophenyl)-2-phenyl-ethanoic acid
MOLECULAR FORMULA: C14H11ClO2
MOLECULAR WEIGHT: 246.68894
SMILES: C1=CC=C(C=C1)C(C2=CC=C(C=C2)Cl)C(=O)O
Structure:
CAS RN: 14070-51-0
CAS Name: 2-chloro-1,1-dioxo-1,2-benzothiazol-3-one
OPENEYE Name: 2-chloro-1,1-dioxo-1,2-benzothiazol-3-one
IUPAC Name: 2-chloro-1,1-dioxo-1,2-benzothiazol-3-one
SYSTEMATIC NAME: 2-chloranyl-1,1-bis(oxidanylidene)-1,2-benzothiazol-3-one
MOLECULAR FORMULA: C7H4ClNO3S
MOLECULAR WEIGHT: 217.62956
SMILES: C1=CC=C2C(=C1)C(=O)N(S2(=O)=O)Cl
Structure:
CAS RN: 4885-57-8
CAS Name: (2-oxo-3-triphenylphosphiniumylpropyl)-triphenylphosphonium
OPENEYE Name: (2-oxo-3-triphenylphosphaniumyl-propyl)-triphenyl-phosphonium
IUPAC Name: (2-oxo-3-triphenylphosphaniumylpropyl)-triphenylphosphanium
SYSTEMATIC NAME: (2-oxidanylidene-3-triphenylphosphaniumyl-propyl)-triphenyl-phosphanium
MOLECULAR FORMULA: C39H34OP2+2
MOLECULAR WEIGHT: 580.634182
SMILES: C1=CC=C(C=C1)[P+](CC(=O)C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6
Structure:
CAS RN: 6409-77-4
CAS Name: 4-amino-1,3-dihydroxy-9,10-dioxo-2-anthracenesulfonate
OPENEYE Name: 4-amino-1,3-dihydroxy-9,10-dioxo-anthracene-2-sulfonate
IUPAC Name: 4-amino-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate
SYSTEMATIC NAME: 4-azanyl-1,3-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracene-2-sulfonate
MOLECULAR FORMULA: C14H8NO7S-
MOLECULAR WEIGHT: 334.28082
SMILES: C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C(=C3N)O)S(=O)(=O)[O-])O
Structure:
CAS RN: 6311-05-3
CAS Name: 4-[(5-nitro-2-pyridinyl)azo]-3-[(5-nitro-2-pyridinyl)hydrazo]-1-naphthalenesulfonic acid
OPENEYE Name: 4-[(5-nitro-2-pyridyl)azo]-3-[2-(5-nitro-2-pyridyl)hydrazino]naphthalene-1-sulfonic acid
IUPAC Name: 4-[(5-nitropyridin-2-yl)diazenyl]-3-[2-(5-nitropyridin-2-yl)hydrazinyl]naphthalene-1-sulfonic acid
SYSTEMATIC NAME: 4-[(5-nitropyridin-2-yl)diazenyl]-3-[2-(5-nitropyridin-2-yl)hydrazinyl]naphthalene-1-sulfonic acid
MOLECULAR FORMULA: C20H14N8O7S
MOLECULAR WEIGHT: 510.43956
SMILES: C1=CC=C2C(=C1)C(=CC(=C2N=NC3=NC=C(C=C3)[N+](=O)[O-])NNC4=NC=C(C=C4)[N+](=O)[O-])S(=O)(=O)O
Structure:
CAS RN: 693245-52-2
CAS Name: 3-chloro-5-(trifluoromethyl)benzonitrile
OPENEYE Name: 3-chloro-5-(trifluoromethyl)benzonitrile
IUPAC Name: 3-chloro-5-(trifluoromethyl)benzonitrile
SYSTEMATIC NAME: 3-chloranyl-5-(trifluoromethyl)benzenecarbonitrile
MOLECULAR FORMULA: C8H3ClF3N
MOLECULAR WEIGHT: 205.56433
SMILES: C1=C(C=C(C=C1C(F)(F)F)Cl)C#N
Structure:
CAS RN: 886496-95-3
CAS Name: 3-chloro-5-(trifluoromethyl)benzonitrile
OPENEYE Name: 3-chloro-5-(trifluoromethyl)benzonitrile
IUPAC Name: 3-chloro-5-(trifluoromethyl)benzonitrile
SYSTEMATIC NAME: 3-chloranyl-5-(trifluoromethyl)benzenecarbonitrile
MOLECULAR FORMULA: C8H3ClF3N
MOLECULAR WEIGHT: 205.56433
SMILES: C1=C(C=C(C=C1C(F)(F)F)Cl)C#N
Structure:
CAS RN: 7414-41-7
CAS Name: 2-(2-bromophenoxy)propanoic acid
OPENEYE Name: 2-(2-bromophenoxy)propanoic acid
IUPAC Name: 2-(2-bromophenoxy)propanoic acid
SYSTEMATIC NAME: 2-(2-bromanylphenoxy)propanoic acid
MOLECULAR FORMULA: C9H9BrO3
MOLECULAR WEIGHT: 245.06996
SMILES: CC(C(=O)O)OC1=CC=CC=C1Br
Structure:
CAS RN: 82499-02-3
CAS Name: 2-chloro-N-methyl-7H-purin-6-amine
OPENEYE Name: 2-chloro-N-methyl-7H-purin-6-amine
IUPAC Name: 2-chloro-N-methyl-7H-purin-6-amine
SYSTEMATIC NAME: 2-chloranyl-N-methyl-7H-purin-6-amine
MOLECULAR FORMULA: C6H6ClN5
MOLECULAR WEIGHT: 183.59834
SMILES: CNC1=NC(=NC2=C1NC=N2)Cl
Structure:
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