sodium 2-nitro-1,3-dioxopropan-2-ide

• ChemBase ID: 250461
• Molecular Formular: C3H2NNaO4
• Molecular Mass: 139.04205
• Monoisotopic Mass: 138.98815183
• SMILES: [N+](=O)([C-](C=O)C=O)[O-].[Na+]
• Canonical SMILES: O=C[C-]([N+](=O)[O-])C=O.[Na+]
• InChI: InChI=1S/C3H2NO4.Na/c5-1-3(2-6)4(7)8;/h1-2H;/q-1;+1
• InChIKey: ALSKNDFLJBFRNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-nitro-1,3-dioxopropan-2-ide
• IUPAC Traditional name: sodium 2-nitro-1,3-dioxopropan-2-ide
• Synonyms: Sodium 2-nitro-1,3-dioxopropan-2-ide; nitromalonaldehyde; sodium salt

Database IDs

• CAS Number: 34461-00-2
• MDL Number: MFCD05665630
• PubChem SID: 164306371
• PubChem CID: 5710133

CALCULATED PROPERTIES

• Acid pKa: 4.0741177
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.2496488
• LogD (pH = 7.4): -3.7379246
• Log P: -0.81609654
• Molar Refractivity: 22.3776 cm^3
• Polarizability: 8.510483 Å^3
• Polar Surface Area: 77.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): -3.301

Product Information

• Purity: 95%; 95+%