4-ethoxy-3-nitropyridine

• ChemBase ID: 92772
• Molecular Formular: C7H8N2O3
• Molecular Mass: 168.15002
• Monoisotopic Mass: 168.05349213
• SMILES: n1cc(c(cc1)OCC)[N+](=O)[O-]
• Canonical SMILES: CCOc1ccncc1[N+](=O)[O-]
• InChI: InChI=1S/C7H8N2O3/c1-2-12-7-3-4-8-5-6(7)9(10)11/h3-5H,2H2,1H3
• InChIKey: ABOSMHRLVUWEMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-3-nitropyridine
• IUPAC Traditional name: 4-ethoxy-3-nitropyridine
• Synonyms: 4-Ethoxy-3-nitropyridine

Database IDs

• CAS Number: 1796-84-5
• MDL Number: MFCD00234959
• PubChem SID: 162079470
• PubChem CID: 356305

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.89461404
• LogD (pH = 7.4): 0.89469326
• Log P: 0.89469427
• Molar Refractivity: 41.4334 cm^3
• Polarizability: 15.734684 Å^3
• Polar Surface Area: 65.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%