71378754 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 17 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 13 13 14 14 16 16 16 15 10 15 11 12 6 7 17 18 8 11 12 9 10 13 19 14 20 21 16 22 15 23 24 25 26 1 1 2 3 3 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 8 6 19 13 16 22 3 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 2.866 3.732 2.732 4.732 2.866 3.732 2.866 4.5981 2 3.732 3.232 4.232 4.5981 2 2.866 5.4641 2.654 2.2554 5.135 1.4631 4.269 4.0611 1.4631 5.7741 6.001 5.1541 -3.25 -1.75 2.982 -0.4821 0.75 1.25 -0.25 1.75 -0.75 -0.75 2.116 0.384 2.75 -1.75 -2.25 3.25 1.3326 0.6423 1.44 -0.44 -0.44 3.06 -2.06 2.7131 3.56 3.7869 8 8 8 8 1 8 8 2 2 7 7 8 9 14 10 15 9 10 13 14 15 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 341 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07300000400000000000000000000000000000000002C0000000000000000018000001C02000000000E02C11A243E8092081000B0063067440082802031072008D82038669808A0E2C19391842008608000C8C80F1080400F00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(6-chloro-3-pyridyl)methyl]-2-prop-1-enyl-propanedinitrile IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(6-chloro-3-pyridinyl)methyl]-2-prop-1-enylpropanedinitrile IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(6-chloropyridin-3-yl)methyl]-2-prop-1-enylpropanedinitrile IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(6-chloropyridin-3-yl)methyl]-2-prop-1-enylpropanedinitrile IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(6-chloranylpyridin-3-yl)methyl]-2-prop-1-enyl-propanedinitrile IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(6-chloro-3-pyridyl)methyl]-2-prop-1-enyl-malononitrile InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H10ClN3/c1-2-5-12(8-14,9-15)6-10-3-4-11(13)16-7-10/h2-5,7H,6H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JNJGVKCEBLBNRK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 231.0563250 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H10ClN3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 231.68 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC=CC(CC1=CN=C(C=C1)Cl)(C#N)C#N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC=CC(CC1=CN=C(C=C1)Cl)(C#N)C#N 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 2021.05.07 231.0563250 16 0 0 0 1 0 1 0 1 -1