5-bromo-7-methyl-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 246100
• Molecular Formular: C9H8BrNO
• Molecular Mass: 226.06992
• Monoisotopic Mass: 224.97892588
• SMILES: c12NC(=O)Cc1cc(cc2C)Br
• Canonical SMILES: O=C1Cc2c(N1)c(C)cc(c2)Br
• InChI: InChI=1S/C9H8BrNO/c1-5-2-7(10)3-6-4-8(12)11-9(5)6/h2-3H,4H2,1H3,(H,11,12)
• InChIKey: MZNDURZLKXBGAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15525649
• PubChem SID: 164302010
• PubChem CID: 22131105

CALCULATED PROPERTIES

• Acid pKa: 13.208855
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3542242
• LogD (pH = 7.4): 2.3542235
• Log P: 2.3542242
• Molar Refractivity: 52.2489 cm^3
• Polarizability: 19.078968 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): 2.327

Product Information

• Purity: 95%