(5-13C,1-15N)imidazolidine-2,4-dione

• ChemBase ID: 170025
• Molecular Formular: C3H4N2O2
• Molecular Mass: 102.06212374
• Monoisotopic Mass: 102.02766711
• SMILES: [13CH2]1[15NH]C(=O)NC1=O
• Canonical SMILES: O=C1[15NH][13CH2]C(=O)N1
• InChI: InChI=1S/C3H4N2O2/c6-2-1-4-3(7)5-2/h1H2,(H2,4,5,6,7)/i1+1,4+1
• InChIKey: WJRBRSLFGCUECM-VFZPYAPFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-^1^3C,1-^1^5N)imidazolidine-2,4-dione
• IUPAC Traditional name: (5-^1^3C,1-^1^5N)imidazolidine-2,4-dione
• Synonyms: 2,4-Imidazolidinedione-5-13C,1-15N; Imidazole-2,4(3H,5H)-dione-5-13C,1-15N; Glycolylurea-5-13C,1-15N; NSC 9226-5-13C,1-15N; Hydantoin-5-13C,1-15N

Database IDs

• CAS Number: 1189697-61-7
• PubChem SID: 164225935
• PubChem CID: 46781709

CALCULATED PROPERTIES

• Acid pKa: 9.678378
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.450249
• LogD (pH = 7.4): -1.4524761
• Log P: -1.4502205
• Molar Refractivity: 21.0461 cm^3
• Polarizability: 8.125945 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true