5,7-dibromo-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 54046
• Molecular Formular: C8H5Br2NO
• Molecular Mass: 290.9394
• Monoisotopic Mass: 288.87378779
• SMILES: N1C(=O)Cc2c1c(cc(c2)Br)Br
• Canonical SMILES: O=C1Cc2c(N1)c(Br)cc(c2)Br
• InChI: InChI=1S/C8H5Br2NO/c9-5-1-4-2-7(12)11-8(4)6(10)3-5/h1,3H,2H2,(H,11,12)
• InChIKey: HWEYJUXFIONVIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dibromo-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 5,7-dibromo-1,3-dihydroindol-2-one
• Synonyms: 5,7-Dibromo-1,3-dihydroindol-2-one

Database IDs

• MDL Number: MFCD04230619
• PubChem SID: 162058809
• PubChem CID: 22394597

CALCULATED PROPERTIES

• Acid pKa: 12.40111
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6095555
• LogD (pH = 7.4): 2.6095512
• Log P: 2.6095555
• Molar Refractivity: 54.8305 cm^3
• Polarizability: 20.439264 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%