321486 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 6 6 7 7 8 10 10 10 11 11 11 12 9 10 9 12 5 8 14 6 9 7 13 8 12 15 11 16 17 18 19 20 21 1 1 2 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 6.5855 6.0503 2 4.0823 4.8913 4.5823 3.5823 3.2733 5.8424 7.5366 8.2797 2.9945 4.9467 4.0823 2.6836 7.2455 8.0252 8.6946 8.7405 7.8649 3.2467 -0.1595 -1.8068 1.1359 -1.1074 -0.5197 0.4314 0.4314 -0.5197 -0.8287 -0.4686 0.2006 1.2404 0.933 -1.7274 -0.7112 -1.016 -0.8503 -0.2602 0.6154 0.6613 1.8068 8 8 8 8 8 4 4 5 6 7 5 8 6 7 8 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 181 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 1 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0723000000000000000000000000000000160000000000000000000000000018000001E00100000000C08E19E063E8892C99400A8033CF7CC0482802037022000D9A1B86CD80A26FAC0B5B987118864D001D8E9C69C17000C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 ethyl 4-formyl-1H-pyrrole-2-carboxylate IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 4-formyl-1H-pyrrole-2-carboxylic acid ethyl ester IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 ethyl 4-formyl-1H-pyrrole-2-carboxylate IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 ethyl 4-methanoyl-1H-pyrrole-2-carboxylate IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 4-formyl-1H-pyrrole-2-carboxylic acid ethyl ester InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C8H9NO3/c1-2-12-8(11)7-3-6(5-10)4-9-7/h3-5,9H,2H2,1H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 WVSAWXIWWNJTAV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 0.7 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 167.058243 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C8H9NO3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 167.16196 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCOC(=O)C1=CC(=CN1)C=O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCOC(=O)C1=CC(=CN1)C=O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 59.2 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 167.058243 12 0 0 0 0 0 0 0 1 6