3-methyl-5,6,7,8-tetrahydroquinolin-6-one

• ChemBase ID: 802450
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: C1Cc2c(CC1=O)cc(cn2)C
• Canonical SMILES: Cc1cc2CC(=O)CCc2nc1
• InChI: InChI=1S/C10H11NO/c1-7-4-8-5-9(12)2-3-10(8)11-6-7/h4,6H,2-3,5H2,1H3
• InChIKey: FKNDLYUXPWMQSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5,6,7,8-tetrahydroquinolin-6-one
• IUPAC Traditional name: 3-methyl-7,8-dihydro-5H-quinolin-6-one
• Synonyms: 3-METHYL-5,6,7,8-TETRAHYDROQUINOLIN-6-ONE

CALCULATED PROPERTIES

• Acid pKa: 14.321562
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.332733
• LogD (pH = 7.4): 1.414785
• Log P: 1.4159472
• Molar Refractivity: 46.6421 cm^3
• Polarizability: 17.896782 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%