5,6-dibromo-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 292395
• Molecular Formular: C8H5Br2NO
• Molecular Mass: 290.9394
• Monoisotopic Mass: 288.87378779
• SMILES: Brc1cc2CC(=O)Nc2cc1Br
• Canonical SMILES: O=C1Nc2c(C1)cc(c(c2)Br)Br
• InChI: InChI=1S/C8H5Br2NO/c9-5-1-4-2-8(12)11-7(4)3-6(5)10/h1,3H,2H2,(H,11,12)
• InChIKey: MVPGDKVBKNRUMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dibromo-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 5,6-dibromo-1,3-dihydroindol-2-one
• Synonyms: 5,6-Dibromoindolin-2-one

Database IDs

• CAS Number: 612487-49-7
• PubChem SID: 180677926
• PubChem CID: 68898885

CALCULATED PROPERTIES

• Acid pKa: 12.926048
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6095555
• LogD (pH = 7.4): 2.609554
• Log P: 2.6095555
• Molar Refractivity: 54.8305 cm^3
• Polarizability: 20.440252 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%