59698791 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 8 9 9 9 10 11 11 11 7 5 10 12 5 9 13 14 7 8 10 11 8 15 16 17 18 19 12 20 21 1 1 2 3 1 1 1 1 2 2 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 2 3.732 7.1962 2 2.866 4.5981 2.866 3.732 2 4.5981 5.4641 6.3301 1.788 1.3894 3.732 1.38 2 2.62 5.135 5.8626 5.0656 1.5 -0.5 0.5 -0.5 -0 1 1 1.5 -1.5 0 1.5 1 0.0826 -0.6077 2.12 -1.5 -2.12 -1.5 -0.31 1.975 1.975 8 8 8 8 8 8 2 2 5 6 6 7 5 10 7 8 10 8 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 184 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 00000371C07300000400000000000000000000000000000000002C0000000000000000018000001C02000000000C0AC11E243E8092081000B0073467440082802031052000D82038469808A0E2C19391C42008608000C8C80F1080C00E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(5-chloro-6-ethyl-3-pyridyl)acetonitrile IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(5-chloro-6-ethyl-3-pyridinyl)acetonitrile IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(5-chloro-6-ethylpyridin-3-yl)acetonitrile IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(5-chloro-6-ethylpyridin-3-yl)acetonitrile IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(5-chloranyl-6-ethyl-pyridin-3-yl)ethanenitrile IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(5-chloro-6-ethyl-3-pyridyl)acetonitrile InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C9H9ClN2/c1-2-9-8(10)5-7(3-4-11)6-12-9/h5-6H,2-3H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 KBQGNCIIMQTYJS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2 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 CCC1=C(C=C(C=N1)CC#N)Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1=C(C=C(C=N1)CC#N)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