2-chloro-3-(3-methylphenyl)quinoline

• ChemBase ID: 84159
• Molecular Formular: C16H12ClN
• Molecular Mass: 253.72618
• Monoisotopic Mass: 253.06582707
• SMILES: n1c(c(cc2ccccc12)c1cc(ccc1)C)Cl
• Canonical SMILES: Cc1cccc(c1)c1cc2ccccc2nc1Cl
• InChI: InChI=1S/C16H12ClN/c1-11-5-4-7-12(9-11)14-10-13-6-2-3-8-15(13)18-16(14)17/h2-10H,1H3
• InChIKey: VKAABFUMTLRWEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-(3-methylphenyl)quinoline
• IUPAC Traditional name: 2-chloro-3-(3-methylphenyl)quinoline
• Synonyms: 2-chloro-3-(3-methylphenyl)quinoline

Database IDs

• MDL Number: MFCD00126754
• PubChem SID: 162071275
• PubChem CID: 2781556

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.1157665
• LogD (pH = 7.4): 5.115769
• Log P: 5.115769
• Molar Refractivity: 76.0228 cm^3
• Polarizability: 31.749935 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false