2781066 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 3 3 4 5 5 5 6 6 7 7 8 8 10 11 11 12 13 13 14 14 9 10 15 22 15 7 10 16 9 12 8 9 11 17 13 12 18 19 14 20 15 21 1 2 1 1 2 1 1 1 1 2 1 2 2 1 1 1 1 1 2 1 1 1 13 10 20 14 15 21 3 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 6.3301 2.866 2 3.732 4.5981 5.4641 4.5981 3.732 5.4641 3.732 3.732 4.5981 3.732 2.866 2.866 5.135 3.1951 3.1951 4.5981 4.269 2.3291 2 -1.56 -0.56 2.94 2.94 -0.56 -3.06 -1.56 -2.06 -2.06 -0.06 -3.06 -3.56 0.94 1.44 2.44 -0.25 -1.75 -3.37 -4.18 1.25 1.13 3.56 8 8 8 8 8 8 1 6 6 7 7 8 11 13 9 12 8 9 11 12 14 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 281 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 00000371807330000400000000000000000000000000000000002C0000000000000000018000001E0210080000080AC192243CC892C81200A80035F75C0082802031162008D8203876D80864E2C19391D43008609400C8D9861000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[(2-chloro-3-pyridyl)amino]-4-oxo-but-2-enoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[(2-chloro-3-pyridinyl)amino]-4-oxo-2-butenoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[(2-chloropyridin-3-yl)amino]-4-oxobut-2-enoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[(2-chloropyridin-3-yl)amino]-4-oxobut-2-enoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[(2-chloranylpyridin-3-yl)amino]-4-oxidanylidene-but-2-enoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[(2-chloro-3-pyridyl)amino]-4-keto-but-2-enoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C9H7ClN2O3/c10-9-6(2-1-5-11-9)12-7(13)3-4-8(14)15/h1-5H,(H,12,13)(H,14,15) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ABRUCYADYVVOSX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 0.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 226.0145198 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C9H7ClN2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 226.61 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=C(N=C1)Cl)NC(=O)C=CC(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=C(N=C1)Cl)NC(=O)C=CC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 79.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 226.0145198 15 0 0 0 1 0 1 0 1 -1