5,7-dibromo-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 59348
• Molecular Formular: C8H3Br2NO2
• Molecular Mass: 304.92292
• Monoisotopic Mass: 302.85305234
• SMILES: C1(=O)C(=O)c2c(N1)c(cc(c2)Br)Br
• Canonical SMILES: Brc1cc(Br)c2c(c1)C(=O)C(=O)N2
• InChI: InChI=1S/C8H3Br2NO2/c9-3-1-4-6(5(10)2-3)11-8(13)7(4)12/h1-2H,(H,11,12,13)
• InChIKey: QCTZEHIRXZGGSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dibromo-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 5,7-dibromo-1H-indole-2,3-dione
• Synonyms: 5,7-Dibromo-1H-indole-2,3-dione

Database IDs

• MDL Number: MFCD00034382
• PubChem SID: 162064111
• PubChem CID: 1809920

CALCULATED PROPERTIES

• Acid pKa: 8.463115
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1385999
• LogD (pH = 7.4): 3.1048965
• Log P: 3.1390488
• Molar Refractivity: 55.7206 cm^3
• Polarizability: 20.648355 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false