3-butyl-4-hydroxy-1,2-dihydroquinolin-2-one

• ChemBase ID: 181621
• Molecular Formular: C13H15NO2
• Molecular Mass: 217.2637
• Monoisotopic Mass: 217.11027873
• SMILES: c1(c(c2c([nH]c1=O)cccc2)O)CCCC
• Canonical SMILES: CCCCc1c(=O)[nH]c2c(c1O)cccc2
• InChI: InChI=1S/C13H15NO2/c1-2-3-6-10-12(15)9-7-4-5-8-11(9)14-13(10)16/h4-5,7-8H,2-3,6H2,1H3,(H2,14,15,16)
• InChIKey: ICDTXYOXZYXZKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butyl-4-hydroxy-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-butyl-4-hydroxy-1H-quinolin-2-one

Database IDs

• PubChem SID: 164237531
• PubChem CID: 54684097

CALCULATED PROPERTIES

• Acid pKa: 7.466977
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5681973
• LogD (pH = 7.4): 2.304571
• Log P: 2.572852
• Molar Refractivity: 65.3316 cm^3
• Polarizability: 24.126036 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds