5-chloro-8-methoxyquinoline-2-carbaldehyde

• ChemBase ID: 121608
• Molecular Formular: C11H8ClNO2
• Molecular Mass: 221.63972
• Monoisotopic Mass: 221.02435618
• SMILES: c12c(ccc(n1)C=O)c(ccc2OC)Cl
• Canonical SMILES: COc1ccc(c2c1nc(C=O)cc2)Cl
• InChI: InChI=1S/C11H8ClNO2/c1-15-10-5-4-9(12)8-3-2-7(6-14)13-11(8)10/h2-6H,1H3
• InChIKey: QYKOEQJFOCITHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-8-methoxyquinoline-2-carbaldehyde
• IUPAC Traditional name: 5-chloro-8-methoxyquinoline-2-carbaldehyde
• Synonyms: 5-chloro-8-methoxyquinoline-2-carbaldehyde

Database IDs

• PubChem SID: 162215961
• PubChem CID: 1548873

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9643154
• LogD (pH = 7.4): 2.9643192
• Log P: 2.9643192
• Molar Refractivity: 57.4461 cm^3
• Polarizability: 23.233297 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true