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

• ChemBase ID: 120684
• Molecular Formular: C11H9NO4
• Molecular Mass: 219.19346
• Monoisotopic Mass: 219.05315777
• SMILES: [N+](=O)(c1c(c2oc(cc2)CO)cccc1)[O-]
• Canonical SMILES: OCc1ccc(o1)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C11H9NO4/c13-7-8-5-6-11(16-8)9-3-1-2-4-10(9)12(14)15/h1-6,13H,7H2
• InChIKey: CQXMSZDBQVMXPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215037
• PubChem CID: 936780

CALCULATED PROPERTIES

• Acid pKa: 13.733933
• 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: 22.476007 Å^3
• Polar Surface Area: 79.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true