1-acetyl-5-bromo-2,3-dihydro-1H-indol-3-one

• ChemBase ID: 53100
• Molecular Formular: C10H8BrNO2
• Molecular Mass: 254.08002
• Monoisotopic Mass: 252.9738405
• SMILES: c1(ccc2c(c1)C(=O)CN2C(=O)C)Br
• Canonical SMILES: Brc1ccc2c(c1)C(=O)CN2C(=O)C
• InChI: InChI=1S/C10H8BrNO2/c1-6(13)12-5-10(14)8-4-7(11)2-3-9(8)12/h2-4H,5H2,1H3
• InChIKey: KXJGSNRAQWDDJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetyl-5-bromo-2,3-dihydro-1H-indol-3-one
• IUPAC Traditional name: 1-acetyl-5-bromo-2H-indol-3-one
• Synonyms: 1-Acetyl-5-bromoindolin-3-one

Database IDs

• CAS Number: 106698-07-1
• MDL Number: MFCD00463385
• PubChem SID: 162057863
• PubChem CID: 793042

CALCULATED PROPERTIES

• Acid pKa: 7.667342
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0998112
• LogD (pH = 7.4): 0.91545844
• Log P: 1.1027514
• Molar Refractivity: 55.5034 cm^3
• Polarizability: 21.113077 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%