ethyl 2-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)acetate

• ChemBase ID: 92109
• Molecular Formular: C8H10N2O4
• Molecular Mass: 198.176
• Monoisotopic Mass: 198.06405681
• SMILES: N1(C(=O)N/C(=C\C(=O)OCC)/C1=O)C
• Canonical SMILES: CCOC(=O)/C=C/1\NC(=O)N(C1=O)C
• InChI: InChI=1S/C8H10N2O4/c1-3-14-6(11)4-5-7(12)10(2)8(13)9-5/h4H,3H2,1-2H3,(H,9,13)
• InChIKey: WQYWJEJGDFUXDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)acetate
• IUPAC Traditional name: ethyl 2-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)acetate
• Synonyms: 2,5-Dioxo-4-(2-ethoxy-2-oxoethylidene)-1-methylimidazoline; 5-(2-Ethoxy-2-oxoethylidene)-3-methylimidazolidine-2,4-dione; 5-(2-Ethoxy-2-oxoethylidene)-1-methylhydantoin; Ethyl (2,5-dioxo-1-methylimidazolidin-4-ylidene)acetate

Database IDs

• CAS Number: 712-95-5
• MDL Number: MFCD09607892
• PubChem SID: 162078807
• PubChem CID: 12748855

CALCULATED PROPERTIES

• Acid pKa: 9.410043
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5398392
• LogD (pH = 7.4): -0.5439611
• Log P: -0.5397864
• Molar Refractivity: 47.689 cm^3
• Polarizability: 17.845062 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant