5-(3-bromophenyl)imidazolidine-2,4-dione

• ChemBase ID: 116809
• Molecular Formular: C9H7BrN2O2
• Molecular Mass: 255.06808
• Monoisotopic Mass: 253.96908947
• SMILES: N1C(=O)C(NC1=O)c1cc(Br)ccc1
• Canonical SMILES: O=C1NC(=O)C(N1)c1cccc(c1)Br
• InChI: InChI=1S/C9H7BrN2O2/c10-6-3-1-2-5(4-6)7-8(13)12-9(14)11-7/h1-4,7H,(H2,11,12,13,14)
• InChIKey: CGHQCQUIFVSVMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-bromophenyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-(3-bromophenyl)imidazolidine-2,4-dione
• Synonyms: 5-(3-bromophenyl)imidazolidine-2,4-dione

Database IDs

• MDL Number: MFCD16631745
• PubChem SID: 162102042
• PubChem CID: 45496510

CALCULATED PROPERTIES

• Acid pKa: 9.260875
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2548871
• LogD (pH = 7.4): 1.2490877
• Log P: 1.2549616
• Molar Refractivity: 53.0268 cm^3
• Polarizability: 20.508745 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Partition Coefficient: 1.43
• Hydrophobicity(logP): 1.39

Product Information

• Purity: 95%; 95+%