1-cyclohexylimidazolidine-2,4,5-trione

• ChemBase ID: 254305
• Molecular Formular: C9H12N2O3
• Molecular Mass: 196.20318
• Monoisotopic Mass: 196.08479225
• SMILES: N1(C(=O)NC(=O)C1=O)C1CCCCC1
• Canonical SMILES: O=C1NC(=O)C(=O)N1C1CCCCC1
• InChI: InChI=1S/C9H12N2O3/c12-7-8(13)11(9(14)10-7)6-4-2-1-3-5-6/h6H,1-5H2,(H,10,12,14)
• InChIKey: GTRAYSWZNRCJMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexylimidazolidine-2,4,5-trione
• IUPAC Traditional name: 1-cyclohexylimidazolidine-2,4,5-trione
• Synonyms: 1-cyclohexylimidazolidine-2,4,5-trione

Database IDs

• MDL Number: MFCD11205056
• PubChem SID: 164310215
• PubChem CID: 12435815

CALCULATED PROPERTIES

• Acid pKa: 7.3285956
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.81294554
• LogD (pH = 7.4): 0.48687014
• Log P: 0.8192692
• Molar Refractivity: 47.3365 cm^3
• Polarizability: 18.453278 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189°C
• Hydrophobicity(logP): 1.367

Product Information

• Purity: 95%