5,5-dimethyl-3-(oxiran-2-ylmethyl)imidazolidine-2,4-dione

• ChemBase ID: 120544
• Molecular Formular: C8H12N2O3
• Molecular Mass: 184.19248
• Monoisotopic Mass: 184.08479225
• SMILES: N1(C(=O)NC(C1=O)(C)C)CC1OC1
• Canonical SMILES: O=C1NC(C(=O)N1CC1OC1)(C)C
• InChI: InChI=1S/C8H12N2O3/c1-8(2)6(11)10(7(12)9-8)3-5-4-13-5/h5H,3-4H2,1-2H3,(H,9,12)
• InChIKey: WVFDGJKWRVBJJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162214897
• PubChem CID: 2771923

CALCULATED PROPERTIES

• Acid pKa: 11.510993
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.38374808
• LogD (pH = 7.4): -0.3837809
• Log P: -0.38374767
• Molar Refractivity: 43.8947 cm^3
• Polarizability: 17.236837 Å^3
• Polar Surface Area: 61.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true