4-ethyl-2,3-dioxopiperazine-1-carbonyl chloride

• ChemBase ID: 76881
• Molecular Formular: C7H9ClN2O3
• Molecular Mass: 204.61096
• Monoisotopic Mass: 204.03016984
• SMILES: N1(C(=O)Cl)CCN(CC)C(=O)C1=O
• Canonical SMILES: CCN1CCN(C(=O)C1=O)C(=O)Cl
• InChI: InChI=1S/C7H9ClN2O3/c1-2-9-3-4-10(7(8)13)6(12)5(9)11/h2-4H2,1H3
• InChIKey: SXVBQOZRZIUHKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-2,3-dioxopiperazine-1-carbonyl chloride
• IUPAC Traditional name: 4-ethyl-2,3-dioxopiperazine-1-carbonyl chloride
• Synonyms: 4-ethyl-2,3-dioxopiperazine-1-carbonyl chloride; 1-Chlorocarbonyl-2,3-dioxo-4-ethylpiperazine; 1-Chlorocarbonyl-4-ethylpiperazine-2,3-dione; 2,3-Dioxo-4-ethylpiperazine-1-carbonyl chloride

Database IDs

• CAS Number: 59703-00-3
• MDL Number: MFCD00067054
• PubChem SID: 162041783
• PubChem CID: 108813

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.025990557
• LogD (pH = 7.4): -0.025990557
• Log P: -0.025990557
• Molar Refractivity: 45.8316 cm^3
• Polarizability: 17.488844 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100°C

Safety Information

• Storage Warning: Corrosive