ethyl 2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate

• ChemBase ID: 802315
• Molecular Formular: C6H8N2O3
• Molecular Mass: 156.13932
• Monoisotopic Mass: 156.05349213
• SMILES: [nH]1c(=O)[nH]c(c1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c[nH]c(=O)[nH]1
• InChI: InChI=1S/C6H8N2O3/c1-2-11-5(9)4-3-7-6(10)8-4/h3H,2H2,1H3,(H2,7,8,10)
• InChIKey: ZMLMEEWBSHMLBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-oxo-1,3-dihydroimidazole-4-carboxylate
• Synonyms: ETHYL 2-OXO-2,3-DIHYDRO-1H-IMIDAZOLE-4-CARBOXYLATE

Database IDs

• CAS Number: 71123-14-3

CALCULATED PROPERTIES

• Acid pKa: 9.086559
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.0043173824
• LogD (pH = 7.4): -0.012388857
• Log P: -0.0042133373
• Molar Refractivity: 37.1676 cm^3
• Polarizability: 14.054472 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%