45479905 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 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 1 1 2 3 3 4 5 5 5 5 6 6 7 7 7 8 8 8 10 10 11 12 12 13 15 15 15 9 15 9 11 13 14 6 7 8 9 10 11 16 17 18 19 20 21 12 22 14 13 23 24 25 26 27 1 1 2 1 2 3 1 1 1 1 1 2 1 1 1 1 1 1 2 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 2.134 3.866 3.866 5.5981 3 3 2 4 3 2.134 3.866 2.134 3 4.732 2.134 2 1.38 2 4 4.62 4 1.597 1.597 3 2.754 2.134 1.514 1.75 1.75 -2.25 -0.25 0.25 -0.75 0.25 0.25 1.25 -1.25 -1.25 -2.25 -2.75 -0.75 2.75 0.87 0.25 -0.37 -0.37 0.25 0.87 -0.94 -2.56 -3.37 2.75 3.37 2.75 8 8 8 8 8 8 3 3 6 6 10 12 11 13 10 11 12 13 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 290 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 0 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 00000371C07330000000000000000000000000000000000000002C0000000000000000018000001E00000000000E08C19E063E8892081400B80734F74C00A2802031022008D82138649808A0F2C0959184200864C001C8C80FBC48000F80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-(2-cyano-3-pyridyl)-2-methyl-propanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-cyano-3-pyridinyl)-2-methylpropanoic acid methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-(2-cyanopyridin-3-yl)-2-methylpropanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-(2-cyanopyridin-3-yl)-2-methylpropanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-(2-cyanopyridin-3-yl)-2-methyl-propanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-cyano-3-pyridyl)-2-methyl-propionic acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C11H12N2O2/c1-11(2,10(14)15-3)8-5-4-6-13-9(8)7-12/h4-6H,1-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VJTOAUNPHPPTJZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 204.089877630 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C11H12N2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 204.22 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)(C1=C(N=CC=C1)C#N)C(=O)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)(C1=C(N=CC=C1)C#N)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 63 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 204.089877630 15 0 0 0 0 0 0 0 1 -1