5,8-dimethoxy-4-methyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 189345
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: c12c(c(cc(=O)[nH]1)C)c(ccc2OC)OC
• Canonical SMILES: COc1ccc(c2c1c(C)cc(=O)[nH]2)OC
• InChI: InChI=1S/C12H13NO3/c1-7-6-10(14)13-12-9(16-3)5-4-8(15-2)11(7)12/h4-6H,1-3H3,(H,13,14)
• InChIKey: BUHDAIGNGIXQJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,8-dimethoxy-4-methyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 5,8-dimethoxy-4-methyl-1H-quinolin-2-one

Database IDs

• PubChem SID: 164245255
• PubChem CID: 269167

CALCULATED PROPERTIES

• Acid pKa: 12.128052
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5811943
• LogD (pH = 7.4): 1.5811867
• Log P: 1.5811944
• Molar Refractivity: 62.4876 cm^3
• Polarizability: 23.035688 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds