68285686 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 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 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 8 9 17 5 6 7 10 11 8 18 9 19 13 14 12 17 15 20 16 21 22 23 24 25 26 27 16 28 1 2 1 3 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 2 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 22 23 24 25 26 27 28 4.5981 4.5981 2 4.5981 4.5981 5.4641 3.732 5.4641 3.732 3.732 5.4641 3.732 6.3301 2.866 5.4641 4.5981 2.866 6.001 3.1951 6.001 3.1951 6.6401 6.8671 6.0201 3.176 2.3291 2.556 6.001 -3 3 0.5 1 -0 1.5 1.5 2.5 2.5 -0.5 -0.5 -1.5 3 3 -1.5 -2 -0 1.19 1.19 -0.19 -1.81 2.4631 3.31 3.5369 3.5369 3.31 2.4631 -1.81 8 8 8 8 8 8 8 8 8 8 8 8 2 2 4 4 5 5 6 7 10 11 12 15 8 9 6 7 10 11 8 9 12 15 16 16 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 299 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07300000400000000000000000000000000000000003C400000000000000001C000001C02000000000C0A811E20328092081000B00724624400A2802021072008982030669808A062C19391842008608000C8C80F1080C00E84000020001000000800004000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-chloro-2-(2,6-dimethyl-4-pyridyl)benzonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-chloro-2-(2,6-dimethyl-4-pyridinyl)benzonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-chloro-2-(2,6-dimethylpyridin-4-yl)benzonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-chloro-2-(2,6-dimethylpyridin-4-yl)benzonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-chloranyl-2-(2,6-dimethylpyridin-4-yl)benzenecarbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-chloro-2-(2,6-dimethyl-4-pyridyl)benzonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H11ClN2/c1-9-5-11(6-10(2)17-9)14-4-3-13(15)7-12(14)8-16/h3-7H,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ISSPZXXKZFKMIU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 242.0610761 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H11ClN2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 242.70 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=CC(=N1)C)C2=C(C=C(C=C2)Cl)C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=CC(=N1)C)C2=C(C=C(C=C2)Cl)C#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 36.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 242.0610761 17 0 0 0 0 0 0 0 1 -1