59097240 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 7 7 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 4 4 4 5 5 5 6 7 7 8 8 8 9 10 10 10 12 12 13 9 6 13 11 5 6 11 14 8 15 16 7 9 10 17 18 19 12 20 21 22 13 23 24 1 2 1 3 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 4 5 6 11 14 3 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 2 4.5981 2 3.732 4.5981 3.732 2.866 4.5981 2.866 2 2.866 3.732 4.5981 3.732 5.2087 4.8101 3.9781 4.5981 5.2181 1.69 1.4631 2.31 3.732 5.135 2.25 0.75 -1.75 -0.75 -1.25 0.25 0.75 -2.25 1.75 0.25 -1.25 2.25 1.75 -1.37 -1.3577 -0.6674 -2.25 -2.87 -2.25 0.7869 -0.06 -0.2869 2.87 2.06 8 8 3 8 8 8 8 2 2 4 6 7 9 12 6 13 5 7 9 12 13 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 208 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07300000400000000000000000000000000000000002C0000000000000000018000001C02000000000D0AC11E243E8092081000B0073467440082802031072008D82038669808A062C19291842008608000C8C80F1080C00E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-chloro-3-methyl-2-pyridyl)butanenitrile IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-chloro-3-methyl-2-pyridinyl)butanenitrile IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-chloro-3-methylpyridin-2-yl)butanenitrile IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-chloro-3-methylpyridin-2-yl)butanenitrile IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-chloranyl-3-methyl-pyridin-2-yl)butanenitrile IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-chloro-3-methyl-2-pyridyl)butyronitrile InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C10H11ClN2/c1-3-8(6-12)10-7(2)9(11)4-5-13-10/h4-5,8H,3H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 IKGZYIKDYBTULP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 194.0610761 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C10H11ClN2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 194.66 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C#N)C1=NC=CC(=C1C)Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C#N)C1=NC=CC(=C1C)Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 36.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 194.0610761 13 1 0 1 0 0 0 0 1 -1