2-(6-chloropyridin-3-yl)-9-azabicyclo[4.2.1]non-2-ene

• ChemBase ID: 130072
• Molecular Formular: C13H15ClN2
• Molecular Mass: 234.7246
• Monoisotopic Mass: 234.09237617
• SMILES: c1nc(Cl)ccc1C1=CCCC2CCC1N2
• Canonical SMILES: Clc1ccc(cn1)C1=CCCC2NC1CC2
• InChI: InChI=1S/C13H15ClN2/c14-13-7-4-9(8-15-13)11-3-1-2-10-5-6-12(11)16-10/h3-4,7-8,10,12,16H,1-2,5-6H2
• InChIKey: TVSNVPGPFGAKPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-chloropyridin-3-yl)-9-azabicyclo[4.2.1]non-2-ene
• IUPAC Traditional name: 2-(6-chloropyridin-3-yl)-9-azabicyclo[4.2.1]non-2-ene
• Synonyms: UB-165

Database IDs

• CAS Number: 200432-86-6
• PubChem SID: 162224357
• PubChem CID: 4694339; 5310970
• Wikipedia Title: UB-165

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.68495375
• LogD (pH = 7.4): -0.15954639
• Log P: 2.5438218
• Molar Refractivity: 67.3666 cm^3
• Polarizability: 25.986782 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true