5,8-dimethoxyquinoline-2-carbaldehyde

• ChemBase ID: 209410
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: c12c(ccc(n1)C=O)c(ccc2OC)OC
• Canonical SMILES: COc1ccc(c2c1nc(C=O)cc2)OC
• InChI: InChI=1S/C12H11NO3/c1-15-10-5-6-11(16-2)12-9(10)4-3-8(7-14)13-12/h3-7H,1-2H3
• InChIKey: JTUCCIJVUMWRPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,8-dimethoxyquinoline-2-carbaldehyde
• IUPAC Traditional name: 5,8-dimethoxyquinoline-2-carbaldehyde

Database IDs

• PubChem SID: 164265320
• PubChem CID: 1548876

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2025316
• LogD (pH = 7.4): 2.2026024
• Log P: 2.2026033
• Molar Refractivity: 59.1045 cm^3
• Polarizability: 23.882915 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds