[5-(3-nitrophenyl)furan-2-yl]methanol

• ChemBase ID: 120685
• Molecular Formular: C11H9NO4
• Molecular Mass: 219.19346
• Monoisotopic Mass: 219.05315777
• SMILES: [N+](=O)(c1cc(c2oc(cc2)CO)ccc1)[O-]
• Canonical SMILES: OCc1ccc(o1)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C11H9NO4/c13-7-10-4-5-11(16-10)8-2-1-3-9(6-8)12(14)15/h1-6,13H,7H2
• InChIKey: FYHBDKDVWMCYFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(3-nitrophenyl)furan-2-yl]methanol
• IUPAC Traditional name: [5-(3-nitrophenyl)furan-2-yl]methanol
• Synonyms: (5-(3-nitrophenyl)furan-2-yl)methanol

Database IDs

• PubChem SID: 162215038
• PubChem CID: 720971

CALCULATED PROPERTIES

• Acid pKa: 13.76778
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7733533
• LogD (pH = 7.4): 1.7733532
• Log P: 1.7733533
• Molar Refractivity: 57.6032 cm^3
• Polarizability: 22.467327 Å^3
• Polar Surface Area: 79.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true