5-benzoyl-2,3-dibromo-1H-pyrrole

• ChemBase ID: 797561
• Molecular Formular: C11H7Br2NO
• Molecular Mass: 328.98738
• Monoisotopic Mass: 326.88943785
• SMILES: [nH]1c(c(cc1C(=O)c1ccccc1)Br)Br
• Canonical SMILES: Brc1[nH]c(cc1Br)C(=O)c1ccccc1
• InChI: InChI=1S/C11H7Br2NO/c12-8-6-9(14-11(8)13)10(15)7-4-2-1-3-5-7/h1-6,14H
• InChIKey: ZTJSJDHXCJVYCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzoyl-2,3-dibromo-1H-pyrrole
• IUPAC Traditional name: 5-benzoyl-2,3-dibromo-1H-pyrrole
• Synonyms: 2,3-Dibromo-5-benzoylpyrrole

Database IDs

• CAS Number: 50372-61-7

CALCULATED PROPERTIES

• Acid pKa: 10.302629
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6703389
• LogD (pH = 7.4): 3.6698682
• Log P: 3.6703448
• Molar Refractivity: 66.2974 cm^3
• Polarizability: 25.477924 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%