4-carboxy-3-methyl-1,2,5-oxadiazol-2-ium-2-olate

• ChemBase ID: 15192
• Molecular Formular: C4H4N2O4
• Molecular Mass: 144.08556
• Monoisotopic Mass: 144.01710662
• SMILES: c1(c([n+](on1)[O-])C)C(=O)O
• Canonical SMILES: OC(=O)c1no[n+](c1C)[O-]
• InChI: InChI=1S/C4H4N2O4/c1-2-3(4(7)8)5-10-6(2)9/h1H3,(H,7,8)
• InChIKey: PURTYCIHNLXAAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-carboxy-3-methyl-1,2,5-oxadiazol-2-ium-2-olate
• IUPAC Traditional name: 4-carboxy-3-methyl-1,2,5-oxadiazol-2-ium-2-olate
• Synonyms: 4-Methyl-5-oxy-furazan-3-carboxylic acid

Database IDs

• MDL Number: MFCD00463953
• PubChem SID: 160978499
• PubChem CID: 314769

CALCULATED PROPERTIES

• Acid pKa: 3.407405
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5678287
• LogD (pH = 7.4): -3.991248
• Log P: -0.4828
• Molar Refractivity: 51.5134 cm^3
• Polarizability: 10.477163 Å^3
• Polar Surface Area: 88.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false