methyl 2-[(2E)-3-oxopiperazin-2-ylidene]acetate

• ChemBase ID: 60701
• Molecular Formular: C7H10N2O3
• Molecular Mass: 170.1659
• Monoisotopic Mass: 170.06914219
• SMILES: C(=C\1/C(=O)NCCN1)/C(=O)OC
• Canonical SMILES: COC(=O)/C=C\1/NCCNC1=O
• InChI: InChI=1S/C7H10N2O3/c1-12-6(10)4-5-7(11)9-3-2-8-5/h4,8H,2-3H2,1H3,(H,9,11)/b5-4+
• InChIKey: MHCZDUYCTPVXNE-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(2E)-3-oxopiperazin-2-ylidene]acetate
• IUPAC Traditional name: methyl 2-[(2E)-3-oxopiperazin-2-ylidene]acetate
• Synonyms: Methyl (2E)-(3-oxopiperazin-2-ylidene)acetate

Database IDs

• MDL Number: MFCD01570696
• PubChem SID: 162026442
• PubChem CID: 5716753

CALCULATED PROPERTIES

• Acid pKa: 13.801457
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1397418
• LogD (pH = 7.4): -1.1397369
• Log P: -1.1397367
• Molar Refractivity: 42.5255 cm^3
• Polarizability: 15.869281 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false