4-hydroxy-3-(propan-2-yl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 184386
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: c1(c(c2c([nH]c1=O)cccc2)O)C(C)C
• Canonical SMILES: CC(c1c(=O)[nH]c2c(c1O)cccc2)C
• InChI: InChI=1S/C12H13NO2/c1-7(2)10-11(14)8-5-3-4-6-9(8)13-12(10)15/h3-7H,1-2H3,(H2,13,14,15)
• InChIKey: HNNFXIWBRSEYNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3-(propan-2-yl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 4-hydroxy-3-isopropyl-1H-quinolin-2-one

Database IDs

• PubChem SID: 164240296
• PubChem CID: 54684096

CALCULATED PROPERTIES

• Acid pKa: 7.3760543
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9650022
• LogD (pH = 7.4): 1.6582441
• Log P: 1.9707336
• Molar Refractivity: 60.6782 cm^3
• Polarizability: 22.284096 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds