5-nitro-2-[(4-nitrophenyl)methoxy]benzaldehyde

• ChemBase ID: 78922
• Molecular Formular: C14H10N2O6
• Molecular Mass: 302.239
• Monoisotopic Mass: 302.05388605
• SMILES: [N+](=O)(c1ccc(c(c1)C=O)OCc1ccc(cc1)[N+](=O)[O-])[O-]
• Canonical SMILES: O=Cc1cc(ccc1OCc1ccc(cc1)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C14H10N2O6/c17-8-11-7-13(16(20)21)5-6-14(11)22-9-10-1-3-12(4-2-10)15(18)19/h1-8H,9H2
• InChIKey: XSINFCLTANMRDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2-[(4-nitrophenyl)methoxy]benzaldehyde
• IUPAC Traditional name: 5-nitro-2-[(4-nitrophenyl)methoxy]benzaldehyde
• Synonyms: 5-nitro-2-[(4-nitrobenzyl)oxy]benzaldehyde

Database IDs

• MDL Number: MFCD00117041
• PubChem SID: 162043685
• PubChem CID: 2774435

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.1325183
• LogD (pH = 7.4): 3.1325183
• Log P: 3.1325183
• Molar Refractivity: 78.3672 cm^3
• Polarizability: 28.175325 Å^3
• Polar Surface Area: 117.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true