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

• ChemBase ID: 65901
• Molecular Formular: C10H9NO
• Molecular Mass: 159.18456
• Monoisotopic Mass: 159.06841391
• SMILES: c1ccc2c(c1)c(=O)n(cc2)C
• Canonical SMILES: Cn1ccc2c(c1=O)cccc2
• InChI: InChI=1S/C10H9NO/c1-11-7-6-8-4-2-3-5-9(8)10(11)12/h2-7H,1H3
• InChIKey: YJRMHIKEMDTYDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1,2-dihydroisoquinolin-1-one
• IUPAC Traditional name: 2-methylisoquinolin-1-one
• Synonyms: 2-Methylisoquinolin-1(2H)-one

Database IDs

• CAS Number: 4594-71-2
• MDL Number: MFCD00040275
• PubChem SID: 162031640
• PubChem CID: 78343

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5479058
• LogD (pH = 7.4): 1.5479058
• Log P: 1.5479058
• Molar Refractivity: 48.3325 cm^3
• Polarizability: 17.78527 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%