63216326 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 17 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 3 4 5 5 5 5 6 7 7 8 8 9 9 10 11 7 10 6 11 12 6 7 12 13 8 14 15 9 16 10 17 11 18 1 1 2 1 3 1 1 1 1 1 1 1 2 1 1 1 2 1 5 6 7 12 13 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 2 7.1962 5.4641 3.732 3.732 4.5981 2.866 4.5981 5.4641 6.3301 6.3301 3.732 3.732 3.2646 2.4675 4.0611 5.4641 6.8671 -0 2 -0 -2 -0 0.5 0.5 1.5 2 1.5 0.5 -1 0.62 0.9749 0.9749 1.81 2.62 0.19 8 8 3 8 8 8 8 3 3 5 6 8 9 10 6 11 7 8 9 10 11 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 187 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 00000371807300000600000000000000000000000000000000002C0000000000000000018000001C02000000000D0BC116643C8092081000B0053467440082802031072008D82038669808A0E2C19391C42008608000C8C80F1080400C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-chloro-2-(5-chloro-2-pyridyl)propanenitrile IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-chloro-2-(5-chloro-2-pyridinyl)propanenitrile IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-chloro-2-(5-chloropyridin-2-yl)propanenitrile IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-chloro-2-(5-chloropyridin-2-yl)propanenitrile IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-chloranyl-2-(5-chloranylpyridin-2-yl)propanenitrile IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-chloro-2-(5-chloro-2-pyridyl)propionitrile InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C8H6Cl2N2/c9-3-6(4-11)8-2-1-7(10)5-12-8/h1-2,5-6H,3H2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZVBIYKOOWFDWGT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 199.9908036 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C8H6Cl2N2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 201.05 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=NC=C1Cl)C(CCl)C#N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=NC=C1Cl)C(CCl)C#N 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 2021.05.07 199.9908036 12 1 0 1 0 0 0 0 1 -1