5,6-dibromo-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 292394
• Molecular Formular: C8H3Br2NO2
• Molecular Mass: 304.92292
• Monoisotopic Mass: 302.85305234
• SMILES: Brc1c(Br)cc2C(=O)C(=O)Nc2c1
• Canonical SMILES: O=C1Nc2c(C1=O)cc(c(c2)Br)Br
• InChI: InChI=1S/C8H3Br2NO2/c9-4-1-3-6(2-5(4)10)11-8(13)7(3)12/h1-2H,(H,11,12,13)
• InChIKey: BHIYOAMJNNOSLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dibromo-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 5,6-dibromo-1H-indole-2,3-dione
• Synonyms: 5,6-Dibromoindoline-2,3-dione

Database IDs

• CAS Number: 17826-05-0
• PubChem SID: 180677925
• PubChem CID: 12391889

CALCULATED PROPERTIES

• Acid pKa: 8.820649
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1388516
• LogD (pH = 7.4): 3.123688
• Log P: 3.1390488
• Molar Refractivity: 55.7206 cm^3
• Polarizability: 20.649199 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%