4,5-diethoxy-2-nitrobenzonitrile

• ChemBase ID: 76802
• Molecular Formular: C11H12N2O4
• Molecular Mass: 236.22398
• Monoisotopic Mass: 236.07970687
• SMILES: [N+](=O)(c1c(cc(c(c1)OCC)OCC)C#N)[O-]
• Canonical SMILES: CCOc1cc([N+](=O)[O-])c(cc1OCC)C#N
• InChI: InChI=1S/C11H12N2O4/c1-3-16-10-5-8(7-12)9(13(14)15)6-11(10)17-4-2/h5-6H,3-4H2,1-2H3
• InChIKey: XJCCPKMYZZWRLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-diethoxy-2-nitrobenzonitrile
• IUPAC Traditional name: 4,5-diethoxy-2-nitrobenzonitrile
• Synonyms: 4,5-Diethoxy-2-nitrobenzonitrile

Database IDs

• MDL Number: MFCD03792673
• PubChem SID: 162041704
• PubChem CID: 1381990

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1675997
• LogD (pH = 7.4): 2.1675997
• Log P: 2.1675997
• Molar Refractivity: 61.5279 cm^3
• Polarizability: 22.816315 Å^3
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant