3-methylimidazolidine-2,4-dione

• ChemBase ID: 247115
• Molecular Formular: C4H6N2O2
• Molecular Mass: 114.10264
• Monoisotopic Mass: 114.04292744
• SMILES: N1(C(=O)NCC1=O)C
• Canonical SMILES: CN1C(=O)CNC1=O
• InChI: InChI=1S/C4H6N2O2/c1-6-3(7)2-5-4(6)8/h2H2,1H3,(H,5,8)
• InChIKey: MZQQHYDUINOMDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylimidazolidine-2,4-dione
• IUPAC Traditional name: 3-methylimidazolidine-2,4-dione
• Synonyms: 3-methylimidazolidine-2,4-dione; 3-methyl-2,4-imidazolidinedione

Database IDs

• CAS Number: 6843-45-4
• MDL Number: MFCD12755958
• PubChem SID: 164303025
• PubChem CID: 138851

CALCULATED PROPERTIES

• Acid pKa: 12.099416
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2265445
• LogD (pH = 7.4): -1.226553
• Log P: -1.2265444
• Molar Refractivity: 25.9428 cm^3
• Polarizability: 9.922667 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): -1.065

Product Information

• Purity: 95%; 98%