3-acetyl-2-methyl-1,4-dihydroquinolin-4-one

• ChemBase ID: 191244
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: c1(c(=O)c2c([nH]c1C)cccc2)C(=O)C
• Canonical SMILES: CC(=O)c1c(C)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C12H11NO2/c1-7-11(8(2)14)12(15)9-5-3-4-6-10(9)13-7/h3-6H,1-2H3,(H,13,15)
• InChIKey: QNEXQTCWKYICPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-2-methyl-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 3-acetyl-2-methyl-1H-quinolin-4-one

Database IDs

• PubChem SID: 164247154
• PubChem CID: 885324

CALCULATED PROPERTIES

• Acid pKa: 6.902912
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.052883
• LogD (pH = 7.4): 1.5148991
• Log P: 2.0688713
• Molar Refractivity: 60.4632 cm^3
• Polarizability: 21.664509 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds