3-methyl-1,2-dihydroisoquinolin-1-one

• ChemBase ID: 248099
• Molecular Formular: C10H9NO
• Molecular Mass: 159.18456
• Monoisotopic Mass: 159.06841391
• SMILES: c1(=O)[nH]c(cc2c1cccc2)C
• Canonical SMILES: Cc1cc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C10H9NO/c1-7-6-8-4-2-3-5-9(8)10(12)11-7/h2-6H,1H3,(H,11,12)
• InChIKey: QAOMZDFCQJQQQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1,2-dihydroisoquinolin-1-one
• IUPAC Traditional name: 3-methyl-2H-isoquinolin-1-one
• Synonyms: 3-methyl-1,2-dihydroisoquinolin-1-one

Database IDs

• MDL Number: MFCD03447190
• PubChem SID: 164304009
• PubChem CID: 3244477

CALCULATED PROPERTIES

• Acid pKa: 12.525607
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5263025
• LogD (pH = 7.4): 1.5262996
• Log P: 1.5263025
• Molar Refractivity: 49.2549 cm^3
• Polarizability: 17.785229 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 1.311

Product Information

• Purity: 95%