21771692 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 32 33 34 35 36 37 38 39 40 41 42 43 35 8 8 8 8 8 7 7 6 6 6 6 6 6 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 1 1 1 1 2 2 3 3 4 5 6 7 7 7 8 8 9 9 9 10 10 11 12 12 13 14 15 15 15 16 17 17 20 20 21 21 22 23 24 24 24 25 25 25 26 26 26 16 18 25 19 26 18 19 23 11 23 30 13 14 10 11 12 13 15 14 16 17 18 19 27 28 29 20 21 31 22 32 22 33 34 24 35 36 37 38 39 40 41 42 43 1 1 1 1 1 2 2 2 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 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 32 33 34 35 36 37 38 39 40 41 42 43 7.0917 7.0917 3.6276 7.9577 2.6428 2 3.6276 5.3596 5.3596 6.2257 4.4936 5.3596 6.2257 4.4936 7.0917 6.2257 4.4936 7.0917 3.6276 6.2257 4.4936 5.3596 2.6428 2.3008 7.9577 2.7616 7.4017 7.6286 6.7817 3.6276 3.9567 6.7626 3.9567 5.3596 2.8834 2.0888 1.7182 7.6477 8.4946 8.2677 2.4516 2.2246 3.0716 1.25 -2.75 -2.75 -1.25 -1.9236 -0.3424 0.25 -1.75 0.25 -0.25 -0.25 1.25 -1.25 -1.25 0.25 1.75 1.75 -1.75 -1.75 2.75 2.75 3.25 0.4237 1.3634 -3.25 -3.25 -0.2869 0.56 0.7869 0.87 1.44 3.06 3.06 3.87 1.5754 1.946 1.1514 -3.7869 -3.56 -2.7131 -2.7131 -3.56 -3.7869 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 11 12 12 16 17 20 21 13 14 10 11 13 14 16 17 20 21 22 22 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 544 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B38000010000000000000000000000000000000003C400000000000000001C000001E0050000001AC08819E0232C892C81400A80325F25C04828020271024089821A05CF80A667AC0B5B995318866D401D8EB5798D9F39E80000000000080000000000000010000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 dimethyl 3-acetamido-4-(2-bromophenyl)-5-methyl-pyridine-2,6-dicarboxylate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-acetamido-4-(2-bromophenyl)-5-methylpyridine-2,6-dicarboxylic acid dimethyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 dimethyl 3-acetamido-4-(2-bromophenyl)-5-methylpyridine-2,6-dicarboxylate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 dimethyl 3-acetamido-4-(2-bromophenyl)-5-methylpyridine-2,6-dicarboxylate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 dimethyl 3-acetamido-4-(2-bromophenyl)-5-methyl-pyridine-2,6-dicarboxylate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-acetamido-4-(2-bromophenyl)-5-methyl-pyridine-2,6-dicarboxylic acid dimethyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H17BrN2O5/c1-9-13(11-7-5-6-8-12(11)19)15(20-10(2)22)16(18(24)26-4)21-14(9)17(23)25-3/h5-8H,1-4H3,(H,20,22) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 UBETZQMMQVQYOM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 420.03208 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H17BrN2O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 421.2 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C(=C(N=C1C(=O)OC)C(=O)OC)NC(=O)C)C2=CC=CC=C2Br SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C(=C(N=C1C(=O)OC)C(=O)OC)NC(=O)C)C2=CC=CC=C2Br Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 94.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 420.03208 26 0 0 0 0 0 0 0 1 -1