55168309 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 26 27 28 17 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 5 6 6 7 7 7 8 8 10 10 11 11 11 12 12 12 13 13 16 16 17 14 9 15 28 15 9 10 18 14 17 8 9 11 12 15 13 14 19 20 21 22 23 24 16 25 17 26 27 1 2 1 1 2 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 7 9 11 8 15 12 2 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 26 27 28 7.7331 4.269 2.5369 3.403 6.001 6.8671 5.135 4.269 5.135 6.001 6.001 4.269 5.135 6.8671 3.403 5.135 6.001 6.538 6.311 6.538 5.691 4.889 4.269 3.649 4.5981 4.5981 6.001 2 -1 0 2 0.5 -0 -2.5 1.5 2 0.5 -1 2 3 -1.5 -1.5 1.5 -2.5 -3 0.31 1.4631 2.31 2.5369 3 3.62 3 -1.19 -2.81 -3.62 1.69 8 8 8 8 8 8 6 6 10 10 13 16 14 17 13 14 16 17 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 355 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 00000371C07330000400000000000000000000000000000000002C0000000000000000018000001E02100800000C0AC192243EC892C81200A80235F75C0082802031162008D8213876D80864E2C19391D47008609400C8D9061000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-4-[(2-chloro-3-pyridyl)amino]-2,3-dimethyl-4-oxo-but-2-enoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-4-[(2-chloro-3-pyridinyl)amino]-2,3-dimethyl-4-oxo-2-butenoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (<I>Z</I>)-4-[(2-chloropyridin-3-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-4-[(2-chloropyridin-3-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-4-[(2-chloranylpyridin-3-yl)amino]-2,3-dimethyl-4-oxidanylidene-but-2-enoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-4-[(2-chloro-3-pyridyl)amino]-4-keto-2,3-dimethyl-but-2-enoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C11H11ClN2O3/c1-6(7(2)11(16)17)10(15)14-8-4-3-5-13-9(8)12/h3-5H,1-2H3,(H,14,15)(H,16,17)/b7-6- InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VXVWFRBVVQVPNH-SREVYHEPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 254.0458199 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C11H11ClN2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 254.67 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=C(C)C(=O)O)C(=O)NC1=C(N=CC=C1)Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C/C(=C(\C)/C(=O)O)/C(=O)NC1=C(N=CC=C1)Cl 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 2021.05.07 254.0458199 17 0 0 0 1 1 0 0 1 -1