6-nitro-3-oxo-3,4-dihydropyrazine-2-carboxamide

• ChemBase ID: 65793
• Molecular Formular: C5H4N4O4
• Molecular Mass: 184.10966
• Monoisotopic Mass: 184.02325463
• SMILES: c1(c[nH]c(=O)c(n1)C(=O)N)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c[nH]c(=O)c(n1)C(=O)N
• InChI: InChI=1S/C5H4N4O4/c6-4(10)3-5(11)7-1-2(8-3)9(12)13/h1H,(H2,6,10)(H,7,11)
• InChIKey: OSFLEHUTGSKIPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitro-3-oxo-3,4-dihydropyrazine-2-carboxamide
• IUPAC Traditional name: 6-nitro-3-oxo-4H-pyrazine-2-carboxamide
• Synonyms: 6-Nitro-3-oxo-3,4-dihydropyrazine-2-carboxamide

Database IDs

• MDL Number: MFCD21648235
• PubChem SID: 162031532
• PubChem CID: 22662782

CALCULATED PROPERTIES

• Acid pKa: 7.2269483
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.037177
• LogD (pH = 7.4): -1.3580185
• Log P: -1.0300361
• Molar Refractivity: 37.678 cm^3
• Polarizability: 14.391153 Å^3
• Polar Surface Area: 130.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%