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

• ChemBase ID: 814615
• Molecular Formular: C9H6BrNO2
• Molecular Mass: 240.05344
• Monoisotopic Mass: 238.95819044
• SMILES: c1(cc2c(cc1)CC(=O)NC2=O)Br
• Canonical SMILES: O=C1NC(=O)c2c(C1)ccc(c2)Br
• InChI: InChI=1S/C9H6BrNO2/c10-6-2-1-5-3-8(12)11-9(13)7(5)4-6/h1-2,4H,3H2,(H,11,12,13)
• InChIKey: KGFZTGLQLRNJLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-1,2,3,4-tetrahydroisoquinoline-1,3-dione
• IUPAC Traditional name: 7-bromo-2,4-dihydroisoquinoline-1,3-dione
• Synonyms: 7-bromoisoquinoline-1,3(2H,4H)-dione

Database IDs

• CAS Number: 1033330-27-6

CALCULATED PROPERTIES

• Acid pKa: 7.892303
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4258753
• LogD (pH = 7.4): 1.3079773
• Log P: 1.4423411
• Molar Refractivity: 50.989 cm^3
• Polarizability: 19.141644 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%