4591406 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 29 30 31 17 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 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 10 11 11 12 12 14 14 14 15 15 15 17 17 18 13 8 16 9 16 7 9 21 13 18 11 13 9 19 20 12 14 15 17 22 16 23 24 25 26 27 28 29 18 30 31 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 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 26 27 28 29 30 31 7.1962 3.732 3.732 4.5981 5.4641 6.3301 5.4641 4.5981 4.5981 2.866 4.5981 2.866 6.3301 2 3.732 3.732 4.5981 5.4641 5.2087 4.8101 6.001 4.0611 2.3291 2.31 1.4631 1.69 4.042 4.269 3.422 4.0611 5.4641 -2 1 -1 2.5 -1 -3.5 -2 0.5 -0.5 3.5 -2.5 2.5 -2.5 4 4 2 -3.5 -4 0.3923 1.0826 -0.69 -2.19 2.19 4.5369 4.31 3.4631 3.4631 4.31 4.5369 -3.81 -4.62 8 8 8 8 8 8 6 6 7 7 11 17 13 18 11 13 17 18 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 340 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 00000371C07330000400000000000000000000000000000000002C0000000000000000018000001E02100000000C0AE192263EC892C81400A80235F75C0282802031162008D8207876D80A64E2C1B395D73008609400D8E9061000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-[(2-chloro-3-pyridyl)amino]-2-oxo-ethyl] 3-methylbut-2-enoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-methyl-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] 3-methylbut-2-enoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-[(2-chloropyridin-3-yl)amino]-2-oxoethyl] 3-methylbut-2-enoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-[(2-chloranylpyridin-3-yl)amino]-2-oxidanylidene-ethyl] 3-methylbut-2-enoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-methylbut-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/C12H13ClN2O3/c1-8(2)6-11(17)18-7-10(16)15-9-4-3-5-14-12(9)13/h3-6H,7H2,1-2H3,(H,15,16) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 SHAFCMJPYCRTQV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 268.0614700 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H13ClN2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 268.69 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=CC(=O)OCC(=O)NC1=C(N=CC=C1)Cl)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=CC(=O)OCC(=O)NC1=C(N=CC=C1)Cl)C 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 2021.05.07 268.0614700 18 0 0 0 0 0 0 0 1 -1