6-bromo-3-(4-bromophenyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 84904
• Molecular Formular: C11H7Br2NO
• Molecular Mass: 328.98738
• Monoisotopic Mass: 326.88943785
• SMILES: [nH]1c(=O)c(ccc1Br)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)c1ccc([nH]c1=O)Br
• InChI: InChI=1S/C11H7Br2NO/c12-8-3-1-7(2-4-8)9-5-6-10(13)14-11(9)15/h1-6H,(H,14,15)
• InChIKey: MGMRCGFKUDAYMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-3-(4-bromophenyl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 6-bromo-3-(4-bromophenyl)-1H-pyridin-2-one
• Synonyms: 6-bromo-3-(4-bromophenyl)-1,2-dihydropyridin-2-one

Database IDs

• MDL Number: MFCD00831813
• PubChem SID: 162072020
• PubChem CID: 44119018

CALCULATED PROPERTIES

• Acid pKa: 9.321324
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2730083
• LogD (pH = 7.4): 3.268485
• Log P: 3.2730663
• Molar Refractivity: 77.5693 cm^3
• Polarizability: 25.28487 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true