1-(4-bromophenyl)imidazolidine-2,4,5-trione

• ChemBase ID: 254308
• Molecular Formular: C9H5BrN2O3
• Molecular Mass: 269.0516
• Monoisotopic Mass: 267.94835403
• SMILES: N1(C(=O)NC(=O)C1=O)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)N1C(=O)NC(=O)C1=O
• InChI: InChI=1S/C9H5BrN2O3/c10-5-1-3-6(4-2-5)12-8(14)7(13)11-9(12)15/h1-4H,(H,11,13,15)
• InChIKey: AWJFJQBDSYCQBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)imidazolidine-2,4,5-trione
• IUPAC Traditional name: 1-(4-bromophenyl)imidazolidine-2,4,5-trione
• Synonyms: 1-(4-bromophenyl)imidazolidine-2,4,5-trione

Database IDs

• MDL Number: MFCD11205064
• PubChem SID: 164310218
• PubChem CID: 39869458

CALCULATED PROPERTIES

• Acid pKa: 6.508113
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4065341
• LogD (pH = 7.4): 0.5394023
• Log P: 1.4467098
• Molar Refractivity: 53.7227 cm^3
• Polarizability: 20.691257 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.578

Product Information

• Purity: 95%