3,5-dinitropyridin-4-ol

• ChemBase ID: 237342
• Molecular Formular: C5H3N3O5
• Molecular Mass: 185.09442
• Monoisotopic Mass: 185.00727021
• SMILES: c1(c(c([N+](=O)[O-])cnc1)O)[N+](=O)[O-]
• Canonical SMILES: Oc1c(cncc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C5H3N3O5/c9-5-3(7(10)11)1-6-2-4(5)8(12)13/h1-2H,(H,6,9)
• InChIKey: PUHTYORYOUQZEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dinitropyridin-4-ol
• IUPAC Traditional name: 3,5-dinitropyridin-4-ol
• Synonyms: 3,5-dinitropyridin-4-ol

Database IDs

• MDL Number: MFCD00179579
• PubChem SID: 164293252
• PubChem CID: 603733

CALCULATED PROPERTIES

• Acid pKa: 4.30297
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.67232287
• LogD (pH = 7.4): -1.039202
• Log P: 0.33197644
• Molar Refractivity: 40.5314 cm^3
• Polarizability: 14.168245 Å^3
• Polar Surface Area: 124.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.529

Product Information

• Purity: 95%