5-(4-methoxy-3-nitrophenyl)furan-2-carbaldehyde

• ChemBase ID: 120692
• Molecular Formular: C12H9NO5
• Molecular Mass: 247.20356
• Monoisotopic Mass: 247.04807239
• SMILES: [N+](=O)(c1cc(c2oc(cc2)C=O)ccc1OC)[O-]
• Canonical SMILES: COc1ccc(cc1[N+](=O)[O-])c1ccc(o1)C=O
• InChI: InChI=1S/C12H9NO5/c1-17-12-4-2-8(6-10(12)13(15)16)11-5-3-9(7-14)18-11/h2-7H,1H3
• InChIKey: MFCXVGANVCTFLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methoxy-3-nitrophenyl)furan-2-carbaldehyde
• IUPAC Traditional name: 5-(4-methoxy-3-nitrophenyl)furan-2-carbaldehyde
• Synonyms: 5-(4-methoxy-3-nitrophenyl)furan-2-carbaldehyde

Database IDs

• PubChem SID: 162215045
• PubChem CID: 938450

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0955343
• LogD (pH = 7.4): 2.0955343
• Log P: 2.0955343
• Molar Refractivity: 63.8345 cm^3
• Polarizability: 24.459036 Å^3
• Polar Surface Area: 85.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true