69098690 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 4 5 6 6 6 7 7 7 8 8 10 10 11 11 12 5 11 9 5 6 7 9 8 13 14 15 16 17 18 10 19 12 20 12 21 1 2 1 3 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 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 3 3.866 3 3 3 2 4 2.134 3 2.134 3.866 3 2 1.38 2 4 4.62 4 1.597 1.597 4.403 3 0.5 -3 -1 -0 -1 -1 0.5 -2 1.5 1.5 2 -0.38 -1 -1.62 -1.62 -1 -0.38 0.19 1.81 1.81 8 8 8 8 8 8 2 2 5 8 10 11 5 11 8 10 12 12 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 204 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07300000400000000000000000000000000000000002C0000000000000000018000001C02000000000E0AC116243E8092081000B0053467440082802031072008D82038669808A0E2C19391C42008608000C8C80F1080400D00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(5-chloro-2-pyridyl)-2-methyl-propanenitrile IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(5-chloro-2-pyridinyl)-2-methylpropanenitrile IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(5-chloropyridin-2-yl)-2-methylpropanenitrile IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(5-chloropyridin-2-yl)-2-methylpropanenitrile IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(5-chloranylpyridin-2-yl)-2-methyl-propanenitrile IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(5-chloro-2-pyridyl)-2-methyl-propionitrile InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C9H9ClN2/c1-9(2,6-11)8-4-3-7(10)5-12-8/h3-5H,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OCOSPYJQNFRFFP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 180.0454260 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C9H9ClN2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 180.63 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)(C#N)C1=NC=C(C=C1)Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)(C#N)C1=NC=C(C=C1)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 2021.05.07 180.0454260 12 0 0 0 0 0 0 0 1 -1