2-(3-bromo-2-oxopropyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 815949
• Molecular Formular: C11H8BrNO3
• Molecular Mass: 282.09012
• Monoisotopic Mass: 280.96875512
• SMILES: c1ccc2C(=O)N(C(=O)c2c1)CC(=O)CBr
• Canonical SMILES: BrCC(=O)CN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C11H8BrNO3/c12-5-7(14)6-13-10(15)8-3-1-2-4-9(8)11(13)16/h1-4H,5-6H2
• InChIKey: AZJGOLHFNVIVMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromo-2-oxopropyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(3-bromo-2-oxopropyl)isoindole-1,3-dione
• Synonyms: 2-(3-BROMO-2-OXO-PROPYL)-ISOINDOLE-1,3-DIONE

Database IDs

• CAS Number: 6284-26-0

CALCULATED PROPERTIES

• Acid pKa: 16.98491
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.447547
• LogD (pH = 7.4): 1.447547
• Log P: 1.447547
• Molar Refractivity: 61.5839 cm^3
• Polarizability: 22.653654 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%