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

• ChemBase ID: 288617
• Molecular Formular: C10H9NO
• Molecular Mass: 159.18456
• Monoisotopic Mass: 159.06841391
• SMILES: O=c1[nH]ccc2c1cccc2C
• Canonical SMILES: Cc1cccc2c1cc[nH]c2=O
• InChI: InChI=1S/C10H9NO/c1-7-3-2-4-9-8(7)5-6-11-10(9)12/h2-6H,1H3,(H,11,12)
• InChIKey: WSXOURRQDMFDRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1,2-dihydroisoquinolin-1-one
• IUPAC Traditional name: 5-methyl-2H-isoquinolin-1-one
• Synonyms: 5-Methyl-2H-isoquinoline-1-one

Database IDs

• CAS Number: 24188-72-5
• MDL Number: MFCD07357397
• PubChem SID: 180674148
• PubChem CID: 9920450

CALCULATED PROPERTIES

• Acid pKa: 12.77666
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8376511
• LogD (pH = 7.4): 1.8376495
• Log P: 1.8376511
• Molar Refractivity: 48.477 cm^3
• Polarizability: 17.707634 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%