4,7-dibromo-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 274975
• Molecular Formular: C8H3Br2NO2
• Molecular Mass: 304.92292
• Monoisotopic Mass: 302.85305234
• SMILES: c12c(NC(=O)C1=O)c(ccc2Br)Br
• Canonical SMILES: Brc1ccc(c2c1C(=O)C(=O)N2)Br
• InChI: InChI=1S/C8H3Br2NO2/c9-3-1-2-4(10)6-5(3)7(12)8(13)11-6/h1-2H,(H,11,12,13)
• InChIKey: JYLCBTSWCOVUIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-dibromo-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 4,7-dibromo-1H-indole-2,3-dione
• Synonyms: 4,7-dibromo-2,3-dihydro-1H-indole-2,3-dione

Database IDs

• MDL Number: MFCD14673145
• PubChem SID: 164330885
• PubChem CID: 12023154

CALCULATED PROPERTIES

• Acid pKa: 8.410767
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1385424
• LogD (pH = 7.4): 3.1007297
• Log P: 3.1390488
• Molar Refractivity: 55.7206 cm^3
• Polarizability: 20.650799 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 271 - 273°C
• Hydrophobicity(logP): 2.554

Product Information

• Purity: 95%