3-acetyl-2-oxoimidazolidine-1-carbonyl chloride

• ChemBase ID: 798619
• Molecular Formular: C6H7ClN2O3
• Molecular Mass: 190.58438
• Monoisotopic Mass: 190.01451977
• SMILES: N1(C(=O)N(CC1)C(=O)C)C(=O)Cl
• Canonical SMILES: CC(=O)N1CCN(C1=O)C(=O)Cl
• InChI: InChI=1S/C6H7ClN2O3/c1-4(10)8-2-3-9(5(7)11)6(8)12/h2-3H2,1H3
• InChIKey: CCRQBNJTBJRTJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-2-oxoimidazolidine-1-carbonyl chloride
• IUPAC Traditional name: 3-acetyl-2-oxoimidazolidine-1-carbonyl chloride
• Synonyms: 3-acetyl-1-chlorocarbonyl-2-imidazolidone

Database IDs

• CAS Number: 41730-71-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.10406334
• LogD (pH = 7.4): -0.10406334
• Log P: -0.10406334
• Molar Refractivity: 40.8118 cm^3
• Polarizability: 15.689696 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%