1-methyl-1,4-dihydroquinolin-4-one

• ChemBase ID: 120088
• Molecular Formular: C10H9NO
• Molecular Mass: 159.18456
• Monoisotopic Mass: 159.06841391
• SMILES: c12c(n(ccc1=O)C)cccc2
• Canonical SMILES: Cn1ccc(=O)c2c1cccc2
• InChI: InChI=1S/C10H9NO/c1-11-7-6-10(12)8-4-2-3-5-9(8)11/h2-7H,1H3
• InChIKey: CSJAXRKDCCWCSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: echinopsine
• Synonyms: 1-methylquinolin-4(1H)-one

Database IDs

• PubChem SID: 162214441
• PubChem CID: 6748

CALCULATED PROPERTIES

• Acid pKa: 16.77524
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7856342
• LogD (pH = 7.4): 1.7858595
• Log P: 1.7858623
• Molar Refractivity: 49.2535 cm^3
• Polarizability: 17.912718 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds