71400775 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 3 5 10 4 5 6 8 13 14 7 15 16 17 9 18 12 19 11 20 11 21 22 23 24 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 3 1 4 5 6 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 2 3.866 3 3 3 4 2.134 2.134 2.134 3.866 3 2.134 3.212 3.6106 4 4.62 4 1.597 1.597 1.597 4.403 3 1.597 2.6709 -0.25 1.25 -0.25 -1.25 0.75 -0.25 1.25 -1.75 2.25 2.25 2.75 -2.75 -1.8326 -1.1423 -0.87 -0.25 0.37 0.94 -1.44 2.56 2.56 3.37 -3.06 -3.06 8 8 3 8 8 8 8 2 2 3 5 7 9 10 5 10 1 7 9 11 11 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 158 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 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 00000371C07200000400000000000000000000000000000000002C0000000000000000018000001C02000000000C0AC116043E8092081000A0013467440082802031022008D8203866980820E2C19191C42008608000C8C8071080C00E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(1-chloro-1-methyl-but-3-enyl)pyridine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-chloropent-4-en-2-yl)pyridine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-chloropent-4-en-2-yl)pyridine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-chloropent-4-en-2-yl)pyridine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-chloranylpent-4-en-2-yl)pyridine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(1-chloro-1-methyl-but-3-enyl)pyridine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C10H12ClN/c1-3-7-10(2,11)9-6-4-5-8-12-9/h3-6,8H,1,7H2,2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WLWKBWZGDVYVMD-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 2021.05.07 181.0658271 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C10H12ClN Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 181.66 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(CC=C)(C1=CC=CC=N1)Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(CC=C)(C1=CC=CC=N1)Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 12.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 181.0658271 12 1 0 1 0 0 0 0 1 -1