71303148 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 5 14 15 5 6 7 8 9 16 10 17 12 18 11 19 11 20 15 13 21 14 22 1 2 1 3 1 2 1 1 1 1 2 1 2 1 2 1 1 1 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 22 2 2.866 3.732 3.732 3.732 4.5981 2.866 4.5981 4.5981 2.866 3.732 4.5981 3.732 2.866 3.732 5.135 2.3291 5.135 5.135 2.3291 5.135 3.732 3.5 2 -3.5 0.5 1.5 -0 -0 2 -1 -1 -1.5 3 3.5 3 -2.5 0.31 0.31 1.69 -1.31 -1.31 3.31 4.12 8 8 8 8 8 8 8 8 8 8 8 8 2 2 4 4 5 6 7 8 9 10 12 13 5 14 6 7 8 9 10 12 11 11 13 14 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 250 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371807300000400000000000000000000000000000000003C400000000000000001C000001C02000000000C0A811E20308092081000B00724624400A2802021072008982030669808A0E2C19391842008608000C8C80F1080C00E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(6-chloro-2-pyridyl)benzonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(6-chloro-2-pyridinyl)benzonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(6-chloropyridin-2-yl)benzonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(6-chloropyridin-2-yl)benzonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(6-chloranylpyridin-2-yl)benzenecarbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(6-chloro-2-pyridyl)benzonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H7ClN2/c13-12-3-1-2-11(15-12)10-6-4-9(8-14)5-7-10/h1-7H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ANUHTNNEFBWJDW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 214.0297759 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H7ClN2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 214.65 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=NC(=C1)Cl)C2=CC=C(C=C2)C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=NC(=C1)Cl)C2=CC=C(C=C2)C#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 36.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 214.0297759 15 0 0 0 0 0 0 0 1 1