ethyl 2-[(2Z)-3-oxopiperazin-2-ylidene]acetate

• ChemBase ID: 21512
• Molecular Formular: C8H12N2O3
• Molecular Mass: 184.19248
• Monoisotopic Mass: 184.08479225
• SMILES: C(=C\1/C(=O)NCCN1)\C(=O)OCC
• Canonical SMILES: CCOC(=O)/C=C/1\NCCNC1=O
• InChI: InChI=1S/C8H12N2O3/c1-2-13-7(11)5-6-8(12)10-4-3-9-6/h5,9H,2-4H2,1H3,(H,10,12)/b6-5-
• InChIKey: OMOSGPZSZJCWHI-WAYWQWQTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(2Z)-3-oxopiperazin-2-ylidene]acetate
• IUPAC Traditional name: ethyl 2-[(2Z)-3-oxopiperazin-2-ylidene]acetate
• Synonyms: Ethyl 2-(3-oxo-2-piperazinylidene)acetate

Database IDs

• MDL Number: MFCD00995938
• PubChem SID: 160984819
• PubChem CID: 2715897

CALCULATED PROPERTIES

• Acid pKa: 13.910308
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7829338
• LogD (pH = 7.4): -0.7829289
• Log P: -0.7829287
• Molar Refractivity: 47.2741 cm^3
• Polarizability: 17.689352 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false