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

• ChemBase ID: 87346
• Molecular Formular: C9H8BrNO
• Molecular Mass: 226.06992
• Monoisotopic Mass: 224.97892588
• SMILES: N1(C(=O)c2cccc(c2C1)Br)C
• Canonical SMILES: CN1Cc2c(C1=O)cccc2Br
• InChI: InChI=1S/C9H8BrNO/c1-11-5-7-6(9(11)12)3-2-4-8(7)10/h2-4H,5H2,1H3
• InChIKey: HNVZVGCFIFFWMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-methyl-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 4-bromo-2-methyl-3H-isoindol-1-one
• Synonyms: 4-Bromo-2,3-dihydro-2-methyl-1H-isoindol-1-one; 4-Bromo-2,3-dihydro-2-methyl-1-oxo-1H-isoindole; 4-Bromo-2-methylisoindolin-1-one

Database IDs

• CAS Number: 435273-55-5
• PubChem SID: 162074452
• PubChem CID: 21907534

CALCULATED PROPERTIES

• Acid pKa: 13.626528
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7912182
• LogD (pH = 7.4): 1.7912179
• Log P: 1.7912182
• Molar Refractivity: 51.1072 cm^3
• Polarizability: 18.960924 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant