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

• ChemBase ID: 190811
• Molecular Formular: C11H9NO2
• Molecular Mass: 187.19466
• Monoisotopic Mass: 187.06332853
• SMILES: c1(c(=O)c2c([nH]c1)cccc2)C(=O)C
• Canonical SMILES: CC(=O)c1c[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C11H9NO2/c1-7(13)9-6-12-10-5-3-2-4-8(10)11(9)14/h2-6H,1H3,(H,12,14)
• InChIKey: NZXUIQMHGFPOHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246721
• PubChem CID: 245041

CALCULATED PROPERTIES

• Acid pKa: 6.7593403
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8447199
• LogD (pH = 7.4): 1.2222637
• Log P: 1.8667985
• Molar Refractivity: 54.6441 cm^3
• Polarizability: 19.824713 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