54681625 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 17 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 12 12 12 14 14 14 15 15 15 10 13 14 9 25 11 13 8 11 16 9 11 13 10 12 10 17 18 19 15 20 21 22 23 24 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 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 22 23 24 25 2 5.4641 3.732 5.4641 6.3301 3.732 4.5981 2.866 3.732 2.866 4.5981 2 5.4641 6.3301 6.3301 3.732 1.69 1.4631 2.31 6.5422 6.9407 6.9501 6.3301 5.7101 3.1951 0.06 1.06 1.06 -1.94 -0.44 -1.94 -0.44 -1.44 0.06 -0.44 -1.44 -1.94 0.06 1.56 2.56 -2.56 -1.4031 -2.25 -2.4769 0.9774 1.6677 2.56 3.18 2.56 1.37 8 8 8 8 8 8 6 6 7 7 8 9 8 11 9 11 10 10 0 Compound Canonicalized 5 2011.12.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 384 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0723800040000000000000000000000000000000000200000000000000000000000001E02100800000C0EA18002020802C00600880205D0580080000000200000080100014008040C08200006100002340080B1000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 5-chloro-4-hydroxy-6-methyl-2-oxo-1H-pyridine-3-carboxylate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5-chloro-4-hydroxy-6-methyl-2-oxo-1H-pyridine-3-carboxylic acid ethyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 5-chloro-4-hydroxy-6-methyl-2-oxo-1<I>H</I>-pyridine-3-carboxylate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 5-chloro-4-hydroxy-6-methyl-2-oxo-1H-pyridine-3-carboxylate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 5-chloranyl-6-methyl-4-oxidanyl-2-oxidanylidene-1H-pyridine-3-carboxylate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 5-chloro-4-hydroxy-2-keto-6-methyl-1H-pyridine-3-carboxylic acid ethyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C9H10ClNO4/c1-3-15-9(14)5-7(12)6(10)4(2)11-8(5)13/h3H2,1-2H3,(H2,11,12,13) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZAXKCSJWPKTBLB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 231.0298355 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C9H10ClNO4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 231.63 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)C1=C(C(=C(NC1=O)C)Cl)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)C1=C(C(=C(NC1=O)C)Cl)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 75.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 231.0298355 15 0 0 0 0 0 0 0 1 -1