6-bromo-1,2,3,4-tetrahydroisoquinoline-1,3-dione

• ChemBase ID: 797892
• Molecular Formular: C9H6BrNO2
• Molecular Mass: 240.05344
• Monoisotopic Mass: 238.95819044
• SMILES: c1cc2c(cc1Br)CC(=O)NC2=O
• Canonical SMILES: O=C1NC(=O)c2c(C1)cc(cc2)Br
• InChI: InChI=1S/C9H6BrNO2/c10-6-1-2-7-5(3-6)4-8(12)11-9(7)13/h1-3H,4H2,(H,11,12,13)
• InChIKey: HKYFVARBWSUEAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1,2,3,4-tetrahydroisoquinoline-1,3-dione
• IUPAC Traditional name: 6-bromo-2,4-dihydroisoquinoline-1,3-dione
• Synonyms: 6-BROMOISOQUINOLINE-1,3(2H,4H)-DIONE

Database IDs

• CAS Number: 501130-49-0

CALCULATED PROPERTIES

• Acid pKa: 7.923315
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4256779
• LogD (pH = 7.4): 1.3148739
• Log P: 1.4423411
• Molar Refractivity: 50.989 cm^3
• Polarizability: 19.141472 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%