7-bromo-1,2-dihydroisoquinolin-1-one

• ChemBase ID: 813571
• Molecular Formular: C9H6BrNO
• Molecular Mass: 224.05404
• Monoisotopic Mass: 222.96327582
• SMILES: c1(cc2c(cc1)cc[nH]c2=O)Br
• Canonical SMILES: Brc1ccc2c(c1)c(=O)[nH]cc2
• InChI: InChI=1S/C9H6BrNO/c10-7-2-1-6-3-4-11-9(12)8(6)5-7/h1-5H,(H,11,12)
• InChIKey: DSOKREQUHLPVFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-1,2-dihydroisoquinolin-1-one
• IUPAC Traditional name: 7-bromo-2H-isoquinolin-1-one
• Synonyms: 7-BROMOISOQUINOLIN-1(2H)-ONE

Database IDs

• CAS Number: 223671-15-6

CALCULATED PROPERTIES

• Acid pKa: 12.744397
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0929823
• LogD (pH = 7.4): 2.0929806
• Log P: 2.0929823
• Molar Refractivity: 51.0586 cm^3
• Polarizability: 18.775682 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%