5-bromo-2-methyl-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 287975
• Molecular Formular: C9H8BrNO
• Molecular Mass: 226.06992
• Monoisotopic Mass: 224.97892588
• SMILES: CN1Cc2c(ccc(Br)c2)C1=O
• Canonical SMILES: Brc1ccc2c(c1)CN(C2=O)C
• InChI: InChI=1S/C9H8BrNO/c1-11-5-6-4-7(10)2-3-8(6)9(11)12/h2-4H,5H2,1H3
• InChIKey: WRFZBWHXIGUNLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-methyl-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 5-bromo-2-methyl-3H-isoindol-1-one
• Synonyms: 5-Bromo-2-methylisoindolin-1-one; 5-bromo-2-methyl-1-isoindolinone

Database IDs

• CAS Number: 868066-91-5
• MDL Number: MFCD12755780
• PubChem SID: 180673506
• PubChem CID: 23158169

CALCULATED PROPERTIES

• Acid pKa: 15.073281
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7912182
• LogD (pH = 7.4): 1.7912182
• Log P: 1.7912182
• Molar Refractivity: 51.1072 cm^3
• Polarizability: 18.959936 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%