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

• ChemBase ID: 121554
• Molecular Formular: C12H9NO5
• Molecular Mass: 247.20356
• Monoisotopic Mass: 247.04807239
• SMILES: [N+](=O)(c1cc(c2oc(cc2)C=O)c(cc1)OC)[O-]
• Canonical SMILES: COc1ccc(cc1c1ccc(o1)C=O)[N+](=O)[O-]
• InChI: InChI=1S/C12H9NO5/c1-17-11-4-2-8(13(15)16)6-10(11)12-5-3-9(7-14)18-12/h2-7H,1H3
• InChIKey: WQLWDQQLLKOINC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methoxy-5-nitrophenyl)furan-2-carbaldehyde
• IUPAC Traditional name: 5-(2-methoxy-5-nitrophenyl)furan-2-carbaldehyde
• Synonyms: 5-(2-methoxy-5-nitrophenyl)-2-furaldehyde; 5-(2-methoxy-5-nitrophenyl)furan-2-carbaldehyde

Database IDs

• CAS Number: 714939-06-7
• MDL Number: MFCD00606248
• PubChem SID: 162215907
• PubChem CID: 883413

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: 62.8303 cm^3
• Polarizability: 24.462036 Å^3
• Polar Surface Area: 82.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true