4-(3-bromophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

• ChemBase ID: 276951
• Molecular Formular: C15H12BrNO2
• Molecular Mass: 318.16528
• Monoisotopic Mass: 317.00514063
• SMILES: N1(C(=O)C2C(C1=O)C1C=CC2C1)c1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)N1C(=O)C2C(C1=O)C1CC2C=C1
• InChI: InChI=1S/C15H12BrNO2/c16-10-2-1-3-11(7-10)17-14(18)12-8-4-5-9(6-8)13(12)15(17)19/h1-5,7-9,12-13H,6H2
• InChIKey: UCSQPCJPUUPAPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-bromophenyl)-4-azatricyclo[5.2.1.0^2,^6]dec-8-ene-3,5-dione
• IUPAC Traditional name: 4-(3-bromophenyl)-4-azatricyclo[5.2.1.0^2,^6]dec-8-ene-3,5-dione
• Synonyms: 4-(3-bromophenyl)-4-azatricyclo[5.2.1.0^{2,6}]dec-8-ene-3,5-dione

Database IDs

• MDL Number: MFCD00846101
• PubChem SID: 164332861
• PubChem CID: 3857832

CALCULATED PROPERTIES

• Acid pKa: 16.10613
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4721215
• LogD (pH = 7.4): 2.4721215
• Log P: 2.4721215
• Molar Refractivity: 74.9379 cm^3
• Polarizability: 28.54732 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C
• Hydrophobicity(logP): 2.329

Product Information

• Purity: 95%