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

• ChemBase ID: 71556
• Molecular Formular: C16H15BrN2O2
• Molecular Mass: 347.2065
• Monoisotopic Mass: 346.03168973
• SMILES: C12C=CC(C3C1C(=O)N(C3=O)CNc1ccc(cc1)Br)C2
• Canonical SMILES: O=C1C2C3C=CC(C2C(=O)N1CNc1ccc(cc1)Br)C3
• InChI: InChI=1S/C16H15BrN2O2/c17-11-3-5-12(6-4-11)18-8-19-15(20)13-9-1-2-10(7-9)14(13)16(19)21/h1-6,9-10,13-14,18H,7-8H2
• InChIKey: XMHPLDXMHVGPMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(4-bromophenyl)amino]methyl}-4-azatricyclo[5.2.1.0^2,^6]dec-8-ene-3,5-dione
• IUPAC Traditional name: 4-{[(4-bromophenyl)amino]methyl}-4-azatricyclo[5.2.1.0^2,^6]dec-8-ene-3,5-dione
• Synonyms: 2-{[(4-Bromophenyl)amino]methyl}-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3-dione

Database IDs

• PubChem SID: 162103637
• PubChem CID: 548814

CALCULATED PROPERTIES

• Acid pKa: 17.292517
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1978533
• LogD (pH = 7.4): 2.1987514
• Log P: 2.1987631
• Molar Refractivity: 84.2526 cm^3
• Polarizability: 31.552916 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT