5-bromo-1,2-dihydroisoquinolin-1-one

• ChemBase ID: 288881
• Molecular Formular: C9H6BrNO
• Molecular Mass: 224.05404
• Monoisotopic Mass: 222.96327582
• SMILES: O=c1[nH]ccc2c1cccc2Br
• Canonical SMILES: Brc1cccc2c1cc[nH]c2=O
• InChI: InChI=1S/C9H6BrNO/c10-8-3-1-2-7-6(8)4-5-11-9(7)12/h1-5H,(H,11,12)
• InChIKey: UKIWLFJYNMJPEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1,2-dihydroisoquinolin-1-one
• IUPAC Traditional name: 5-bromo-2H-isoquinolin-1-one
• Synonyms: 5-Bromoisoquinolin-1(2H)-one

Database IDs

• CAS Number: 190777-77-6
• MDL Number: MFCD11557261
• PubChem SID: 180674412
• PubChem CID: 10466183

CALCULATED PROPERTIES

• Acid pKa: 12.715602
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0929823
• LogD (pH = 7.4): 2.0929804
• Log P: 2.0929823
• Molar Refractivity: 51.0586 cm^3
• Polarizability: 18.778133 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%