71378753 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 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 13 13 14 15 15 15 16 16 16 17 17 18 14 18 11 12 6 7 11 12 8 19 20 9 21 22 13 14 10 23 15 16 17 24 25 26 27 28 29 30 31 18 32 1 1 2 3 3 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 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 29 30 31 32 2.866 3.732 2.732 4.732 3.732 2.866 4.5981 2.866 4.5981 5.4641 3.232 4.232 2 3.732 5.4641 6.3301 2 2.866 2.654 2.2554 4.8101 5.2087 4.0611 1.4631 4.269 6.0841 5.4641 4.8441 6.0201 6.8671 6.6401 1.4631 -3.75 -2.25 2.482 -0.9821 0.75 0.25 1.25 -0.75 2.25 2.75 1.616 -0.116 -1.25 -1.25 3.75 2.25 -2.25 -2.75 0.8326 0.1423 0.6674 1.3577 2.56 -0.94 -0.94 3.75 4.37 3.75 1.7131 1.94 2.7869 -2.56 8 8 8 8 8 8 2 2 8 8 13 17 14 18 13 14 17 18 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 389 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07300000400000000000000000000000000000000002C0000000000000000018000001C02000000000E02C11A243E8092081000B0063067440082802031072008D82038669808A0E2C19391842008608000C8C80F1080C00F00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(6-chloro-3-pyridyl)methyl]-2-(3-methylbut-2-enyl)propanedinitrile IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(6-chloro-3-pyridinyl)methyl]-2-(3-methylbut-2-enyl)propanedinitrile IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(6-chloropyridin-3-yl)methyl]-2-(3-methylbut-2-enyl)propanedinitrile IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(6-chloropyridin-3-yl)methyl]-2-(3-methylbut-2-enyl)propanedinitrile IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(6-chloranylpyridin-3-yl)methyl]-2-(3-methylbut-2-enyl)propanedinitrile IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(6-chloro-3-pyridyl)methyl]-2-(3-methylbut-2-enyl)malononitrile InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H14ClN3/c1-11(2)5-6-14(9-16,10-17)7-12-3-4-13(15)18-8-12/h3-5,8H,6-7H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NUIDLIRQGFMAGV-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 2021.05.07 259.0876252 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H14ClN3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 259.73 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=CCC(CC1=CN=C(C=C1)Cl)(C#N)C#N)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=CCC(CC1=CN=C(C=C1)Cl)(C#N)C#N)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 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