2507861 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 2 3 4 5 5 5 6 6 7 7 8 8 8 10 10 12 12 13 14 15 15 16 16 17 17 17 11 8 14 9 14 7 9 18 11 13 10 11 9 19 20 12 21 13 22 23 15 16 24 17 25 26 27 28 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 15 14 24 16 25 17 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 7.1962 3.732 3.732 4.5981 5.4641 6.3301 5.4641 4.5981 4.5981 4.5981 6.3301 4.5981 5.4641 3.732 2.866 2.866 2 6.001 5.2087 4.8101 4.0611 4.0611 5.4641 2.3291 3.403 2.31 1.4631 1.69 -2 1 -1 2.5 -1 -3.5 -2 0.5 -0.5 -2.5 -2.5 -3.5 -4 2 2.5 3.5 4 -0.69 0.3923 1.0826 -2.19 -3.81 -4.62 2.19 3.81 4.5369 4.31 3.4631 8 8 8 8 8 8 6 6 7 7 10 12 11 13 10 11 12 13 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 307 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07330000400000000000000000000000000000000002C0000000000000000018000001E0210000000080AE192263EC892C81400A80035F75C0282802031162008D8207876D80A64E2C1B395D73008609400D8E9861000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-[(2-chloro-3-pyridyl)amino]-2-oxo-ethyl] (E)-but-2-enoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-2-butenoic acid [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-[(2-chloropyridin-3-yl)amino]-2-oxoethyl] (<I>E</I>)-but-2-enoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-[(2-chloropyridin-3-yl)amino]-2-oxoethyl] (E)-but-2-enoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-[(2-chloranylpyridin-3-yl)amino]-2-oxidanylidene-ethyl] (E)-but-2-enoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-but-2-enoic acid [2-[(2-chloro-3-pyridyl)amino]-2-keto-ethyl] ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C11H11ClN2O3/c1-2-4-10(16)17-7-9(15)14-8-5-3-6-13-11(8)12/h2-6H,7H2,1H3,(H,14,15)/b4-2+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZCOLYWWYZZLLOP-DUXPYHPUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.7 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=CC(=O)OCC(=O)NC1=C(N=CC=C1)Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C/C=C/C(=O)OCC(=O)NC1=C(N=CC=C1)Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 68.3 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