69876103 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 27 28 29 30 31 32 17 17 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 21 12 14 5 6 22 7 9 8 10 12 13 14 15 11 22 11 23 24 16 17 25 18 19 26 20 27 20 28 21 29 21 30 31 32 1 1 1 2 3 1 2 1 1 1 2 1 2 1 1 2 1 1 2 1 1 2 1 1 1 1 2 1 1 1 2 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 22 23 24 25 26 27 28 29 30 31 32 2.866 6.3301 5.4641 2.866 4.5981 6.3301 3.732 7.1962 4.5981 6.3301 5.4641 2.866 3.732 7.1962 8.0622 2 2.866 8.0622 8.9282 2 8.9282 3.732 6.8671 5.4641 4.269 8.0622 1.4631 2.866 8.0622 9.4651 1.4631 9.4651 1 -2 -0.5 2 0 0 -0.5 -0.5 1 1 1.5 0 -1.5 -1.5 0 -0.5 -2 -2 -0.5 -1.5 -1.5 1.5 1.31 2.12 -1.81 0.62 -0.19 -2.62 -2.62 -0.19 -1.81 -1.81 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 5 6 7 7 8 8 9 10 12 13 14 15 16 17 18 19 5 6 9 10 12 13 14 15 11 11 16 17 18 19 20 20 21 21 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 419 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 00000371C07B00000600000000000000000000000000000000003C608000000000000001D000001C02000000000C0A811E20308092081000B00724624400A2802021072008982030669808A0E2C19391842008608000C8C80F1080C00E00000000000100000000000000020000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2,6-bis(2-chlorophenyl)pyridine-3-carbonitrile IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2,6-bis(2-chlorophenyl)-3-pyridinecarbonitrile IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2,6-bis(2-chlorophenyl)pyridine-3-carbonitrile IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2,6-bis(2-chlorophenyl)pyridine-3-carbonitrile IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2,6-bis(2-chlorophenyl)pyridine-3-carbonitrile IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2,6-bis(2-chlorophenyl)nicotinonitrile InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H10Cl2N2/c19-15-7-3-1-5-13(15)17-10-9-12(11-21)18(22-17)14-6-2-4-8-16(14)20/h1-10H InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GCQHNIKYCYALKE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 324.0221037 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H10Cl2N2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 325.2 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C(=C1)C2=NC(=C(C=C2)C#N)C3=CC=CC=C3Cl)Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C(=C1)C2=NC(=C(C=C2)C#N)C3=CC=CC=C3Cl)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 2021.05.07 324.0221037 22 0 0 0 0 0 0 0 1 -1