2-benzoyl-6,7-dibromo-2-azabicyclo[2.2.1]heptane

• ChemBase ID: 83663
• Molecular Formular: C13H13Br2NO
• Molecular Mass: 359.05642
• Monoisotopic Mass: 356.93638804
• SMILES: N1(C2C(Br)CC(C1)C2Br)C(=O)c1ccccc1
• Canonical SMILES: BrC1CC2C(C1N(C2)C(=O)c1ccccc1)Br
• InChI: InChI=1S/C13H13Br2NO/c14-10-6-9-7-16(12(10)11(9)15)13(17)8-4-2-1-3-5-8/h1-5,9-12H,6-7H2
• InChIKey: DKFDXPLRTDNFPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzoyl-6,7-dibromo-2-azabicyclo[2.2.1]heptane
• IUPAC Traditional name: 2-benzoyl-6,7-dibromo-2-azabicyclo[2.2.1]heptane
• Synonyms: (6,7-dibromo-2-azabicyclo[2.2.1]hept-2-yl)(phenyl)methanone

Database IDs

• MDL Number: MFCD00180308
• PubChem SID: 162070780
• PubChem CID: 2780695

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0447338
• LogD (pH = 7.4): 3.0447352
• Log P: 3.0447352
• Molar Refractivity: 74.1752 cm^3
• Polarizability: 28.345556 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true