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

• ChemBase ID: 120688
• Molecular Formular: C12H9NO4
• Molecular Mass: 231.20416
• Monoisotopic Mass: 231.05315777
• SMILES: [N+](=O)(c1cc(c2oc(cc2)C=O)ccc1C)[O-]
• Canonical SMILES: O=Cc1ccc(o1)c1ccc(c(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C12H9NO4/c1-8-2-3-9(6-11(8)13(15)16)12-5-4-10(7-14)17-12/h2-7H,1H3
• InChIKey: ZZQWVTAUNMQOEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215041
• PubChem CID: 880070

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7666268
• LogD (pH = 7.4): 2.7666268
• Log P: 2.7666268
• Molar Refractivity: 62.4125 cm^3
• Polarizability: 23.678944 Å^3
• Polar Surface Area: 76.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true