2,3-dihydroisoquinolin-3-one

• ChemBase ID: 294611
• Molecular Formular: C9H7NO
• Molecular Mass: 145.15798
• Monoisotopic Mass: 145.05276385
• SMILES: O=c1[nH]cc2ccccc2c1
• Canonical SMILES: O=c1[nH]cc2c(c1)cccc2
• InChI: InChI=1S/C9H7NO/c11-9-5-7-3-1-2-4-8(7)6-10-9/h1-6H,(H,10,11)
• InChIKey: GYPOFOQUZZUVQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydroisoquinolin-3-one
• IUPAC Traditional name: 2H-isoquinolin-3-one
• Synonyms: Isoquinolin-3(2H)-one

Database IDs

• CAS Number: 7651-81-2
• MDL Number: MFCD00075524
• PubChem SID: 180680142
• PubChem CID: 2736554

CALCULATED PROPERTIES

• Acid pKa: 11.2256365
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.20515183
• LogD (pH = 7.4): 0.20509508
• Log P: 0.20515256
• Molar Refractivity: 46.2423 cm^3
• Polarizability: 16.092642 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%