69527075 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 17 7 7 6 6 6 6 6 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 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 8 6 16 17 5 8 9 7 18 7 10 19 11 12 20 14 17 13 21 13 22 23 15 24 16 25 26 1 1 2 3 1 1 2 2 1 1 2 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 5 4 18 7 6 19 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 25 26 2.866 6.3301 3.732 3.732 4.5981 5.4641 4.5981 2.866 3.732 5.4641 2 2.866 2 6.3301 7.1962 7.1962 4.5981 5.135 4.0611 4.269 1.4631 2.866 1.4631 6.3301 7.7331 7.7331 0.25 0.25 2.75 -1.25 -0.75 0.75 0.25 -0.75 -2.25 1.75 -1.25 -2.75 -2.25 2.25 1.75 0.75 2.25 -1.06 0.56 -2.56 -0.94 -3.37 -2.56 2.87 2.06 0.44 8 8 8 8 1 8 8 8 8 8 8 8 8 2 2 4 4 5 6 8 9 10 11 12 14 15 6 16 8 9 7 10 11 12 14 13 13 15 16 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 317 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 00000371C07300000400000000000000000000000000000000003C400000000000000001C000001C02000000000C0AC11E243C8092081000B00734674400A2802031072008D82038669808A0E2C19391842008608000C8C80F1080000E00000000000100000000000000020000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-(2-chlorophenyl)vinyl]pyridine-3-carbonitrile IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-(2-chlorophenyl)ethenyl]-3-pyridinecarbonitrile IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-(2-chlorophenyl)ethenyl]pyridine-3-carbonitrile IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-(2-chlorophenyl)ethenyl]pyridine-3-carbonitrile IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-(2-chlorophenyl)ethenyl]pyridine-3-carbonitrile IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-(2-chlorophenyl)vinyl]nicotinonitrile InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H9ClN2/c15-13-6-2-1-4-11(13)7-8-14-12(10-16)5-3-9-17-14/h1-9H InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 CADVICGKCGQZSG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 240.0454260 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H9ClN2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 240.69 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C(=C1)C=CC2=C(C=CC=N2)C#N)Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C(=C1)C=CC2=C(C=CC=N2)C#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 2021.05.07 240.0454260 17 0 0 0 1 0 1 0 1 -1