3-ethyl-4-(methoxyamino)-2,5-dioxoimidazolidine-4-carbonitrile

• ChemBase ID: 798337
• Molecular Formular: C7H10N4O3
• Molecular Mass: 198.1793
• Monoisotopic Mass: 198.0752902
• SMILES: N1C(=O)N(C(C1=O)(C#N)NOC)CC
• Canonical SMILES: CONC1(C#N)C(=O)NC(=O)N1CC
• InChI: InChI=1S/C7H10N4O3/c1-3-11-6(13)9-5(12)7(11,4-8)10-14-2/h10H,3H2,1-2H3,(H,9,12,13)
• InChIKey: UHLOZXUJVHDKAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-4-(methoxyamino)-2,5-dioxoimidazolidine-4-carbonitrile
• IUPAC Traditional name: 3-ethyl-4-(methoxyamino)-2,5-dioxoimidazolidine-4-carbonitrile
• Synonyms: 3-ethyl-4-(methoxyamino)-2,5-dioxoimidazolidine-4-carbonitrile

Database IDs

• CAS Number: 644972-55-4

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 1.2625719
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.4160178
• LogD (pH = 7.4): -2.418164
• Log P: -0.4752469
• Molar Refractivity: 55.5904 cm^3
• Polarizability: 17.569427 Å^3
• Polar Surface Area: 94.46 Å^2

PROPERTIES

Product Information

• Purity: 98%