N,5-dinitropyridin-2-amine

• ChemBase ID: 83394
• Molecular Formular: C5H4N4O4
• Molecular Mass: 184.10966
• Monoisotopic Mass: 184.02325463
• SMILES: [N+](=O)(Nc1ncc(cc1)[N+](=O)[O-])[O-]
• Canonical SMILES: [O-][N+](=O)Nc1ccc(cn1)[N+](=O)[O-]
• InChI: InChI=1S/C5H4N4O4/c10-8(11)4-1-2-5(6-3-4)7-9(12)13/h1-3H,(H,6,7)
• InChIKey: KKHVTUCQONFESC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,5-dinitropyridin-2-amine
• IUPAC Traditional name: N,5-dinitropyridin-2-amine
• Synonyms: 2-(5-nitro-2-pyridyl)-1-oxohydrazinium-1-olate

Database IDs

• MDL Number: MFCD00100183
• PubChem SID: 162070512
• PubChem CID: 2780220

CALCULATED PROPERTIES

• Acid pKa: 6.8920927
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.6366852
• LogD (pH = 7.4): 0.16243814
• Log P: 0.6519416
• Molar Refractivity: 42.164 cm^3
• Polarizability: 14.576612 Å^3
• Polar Surface Area: 116.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true