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

• ChemBase ID: 291064
• Molecular Formular: C10H9Br2NO
• Molecular Mass: 318.99256
• Monoisotopic Mass: 316.90508791
• SMILES: O=C1Nc2c(cc(Br)cc2Br)C1(C)C
• Canonical SMILES: Brc1cc(Br)c2c(c1)C(C)(C)C(=O)N2
• InChI: InChI=1S/C10H9Br2NO/c1-10(2)6-3-5(11)4-7(12)8(6)13-9(10)14/h3-4H,1-2H3,(H,13,14)
• InChIKey: MJVOOYJHLGGINK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 872271-71-1
• PubChem SID: 180676595
• PubChem CID: 46739542

CALCULATED PROPERTIES

• Acid pKa: 12.266234
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.708556
• LogD (pH = 7.4): 3.7085505
• Log P: 3.708556
• Molar Refractivity: 63.906 cm^3
• Polarizability: 24.00141 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%