58170723 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 7 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 3 4 4 4 5 6 6 6 7 7 7 8 8 9 10 10 11 9 5 10 4 5 6 12 7 13 14 8 15 16 17 18 19 20 9 21 11 11 22 23 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 3 4 5 6 12 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 4.5981 4.5981 2.866 2.866 3.732 2 2 3.732 4.5981 5.4641 5.4641 2.866 3.0781 3.4766 2.31 1.4631 1.69 1.69 1.4631 2.31 3.1951 6.001 6.001 2.25 -0.75 -0.75 -1.75 -0.25 -0.25 -2.25 0.75 1.25 -0.25 0.75 -0.13 -2.3326 -1.6423 0.2869 0.06 -0.7869 -1.7131 -2.56 -2.7869 1.06 -0.56 1.06 8 8 3 8 8 8 8 2 2 3 5 8 9 10 5 10 6 8 9 11 11 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 116 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07200000400000000000000000000000000000000002C0000000000000000018000001C02000000000D0AC116243E8092081000A0013467440082802031072008D820386698082062C19391842008608000C8C8071080C00E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-chloro-2-sec-butyl-pyridine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-butan-2-yl-4-chloropyridine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-butan-2-yl-4-chloropyridine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-butan-2-yl-4-chloropyridine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-butan-2-yl-4-chloranyl-pyridine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-chloro-2-sec-butyl-pyridine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C9H12ClN/c1-3-7(2)9-6-8(10)4-5-11-9/h4-7H,3H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QKEXVABPBHBABV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 169.0658271 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C9H12ClN Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 169.65 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C)C1=NC=CC(=C1)Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C)C1=NC=CC(=C1)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 2021.05.07 169.0658271 11 1 0 1 0 0 0 0 1 -1