71378746 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 7 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 1 1 1 2 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 15 15 16 17 17 18 13 14 16 18 6 7 9 19 8 20 21 8 22 23 24 25 10 26 27 11 13 14 12 28 29 15 16 17 30 31 18 32 1 3 3 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 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 29 30 31 32 2.866 2.732 4.732 3.732 4.5981 5.3052 3.891 4.5981 4.5981 3.732 2.866 2.866 3.232 4.232 2 3.732 2 2.866 5.1709 5.7436 5.7436 3.4526 3.4526 5.0365 4.1597 4.8101 5.2087 2.654 2.2554 1.4631 4.269 1.4631 -3.7071 2.5249 -0.9392 -2.2071 2.2929 3 3 3.7071 1.2929 0.7929 0.2929 -0.7071 1.6589 -0.0731 -1.2071 -1.2071 -2.2071 -2.7071 2.0556 2.5616 3.4384 3.4384 2.5616 4.1455 4.1455 0.7103 1.4006 0.8755 0.1852 -0.8971 -0.8971 -2.5171 8 8 8 8 8 8 4 4 12 12 15 17 16 18 15 16 17 18 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 368 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07300000400000000000000000000006000000000002C0000000000000000018000001C02000000000F02C11A243C8092081000B0063067440082802031072008D82038669808A0E2C19391842008608000C8C80F1080C00F00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(6-chloro-3-pyridyl)methyl]-2-(cyclobutylmethyl)propanedinitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(6-chloro-3-pyridinyl)methyl]-2-(cyclobutylmethyl)propanedinitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(6-chloropyridin-3-yl)methyl]-2-(cyclobutylmethyl)propanedinitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(6-chloropyridin-3-yl)methyl]-2-(cyclobutylmethyl)propanedinitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(6-chloranylpyridin-3-yl)methyl]-2-(cyclobutylmethyl)propanedinitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(6-chloro-3-pyridyl)methyl]-2-(cyclobutylmethyl)malononitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H14ClN3/c15-13-5-4-12(8-18-13)7-14(9-16,10-17)6-11-2-1-3-11/h4-5,8,11H,1-3,6-7H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UCEGWDUYOFRSBJ-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 2021.05.07 259.0876252 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H14ClN3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 259.73 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC(C1)CC(CC2=CN=C(C=C2)Cl)(C#N)C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC(C1)CC(CC2=CN=C(C=C2)Cl)(C#N)C#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 60.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 259.0876252 18 0 0 0 0 0 0 0 1 -1