ethyl 2,2-dinitroacetate

• ChemBase ID: 76816
• Molecular Formular: C4H6N2O6
• Molecular Mass: 178.10024
• Monoisotopic Mass: 178.02258592
• SMILES: [N+](=O)(C([N+](=O)[O-])C(=O)OCC)[O-]
• Canonical SMILES: CCOC(=O)C([N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C4H6N2O6/c1-2-12-4(7)3(5(8)9)6(10)11/h3H,2H2,1H3
• InChIKey: XTOSJJOVLQRTIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,2-dinitroacetate
• IUPAC Traditional name: ethyl 2,2-dinitroacetate
• Synonyms: Ethyl dinitroacetate

Database IDs

• MDL Number: MFCD03990589
• PubChem SID: 162041718
• PubChem CID: 2060475

CALCULATED PROPERTIES

• Acid pKa: 2.2658114
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.6897888
• LogD (pH = 7.4): -2.991036
• Log P: 0.24959199
• Molar Refractivity: 33.7146 cm^3
• Polarizability: 13.193756 Å^3
• Polar Surface Area: 117.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant