1-ethoxy-2,4-dinitrobenzene

• ChemBase ID: 82229
• Molecular Formular: C8H8N2O5
• Molecular Mass: 212.15952
• Monoisotopic Mass: 212.04332137
• SMILES: [N+](=O)(c1cc(ccc1OCC)[N+](=O)[O-])[O-]
• Canonical SMILES: CCOc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C8H8N2O5/c1-2-15-8-4-3-6(9(11)12)5-7(8)10(13)14/h3-5H,2H2,1H3
• InChIKey: YSOKMOXAGMIZFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethoxy-2,4-dinitrobenzene
• IUPAC Traditional name: 2,4-dinitrophenetole
• Synonyms: 1-ethoxy-2,4-dinitrobenzene

Database IDs

• MDL Number: MFCD00024224
• PubChem SID: 162069348
• PubChem CID: 11887

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.052351
• LogD (pH = 7.4): 2.052351
• Log P: 2.052351
• Molar Refractivity: 51.9192 cm^3
• Polarizability: 18.604877 Å^3
• Polar Surface Area: 100.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 19.955067