[5-(2-methyl-4-nitrophenyl)furan-2-yl]methanol

• ChemBase ID: 120681
• Molecular Formular: C12H11NO4
• Molecular Mass: 233.22004
• Monoisotopic Mass: 233.06880784
• SMILES: [N+](=O)(c1cc(c(c2oc(cc2)CO)cc1)C)[O-]
• Canonical SMILES: OCc1ccc(o1)c1ccc(cc1C)[N+](=O)[O-]
• InChI: InChI=1S/C12H11NO4/c1-8-6-9(13(15)16)2-4-11(8)12-5-3-10(7-14)17-12/h2-6,14H,7H2,1H3
• InChIKey: BGGGPABHVBOPET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(2-methyl-4-nitrophenyl)furan-2-yl]methanol
• IUPAC Traditional name: [5-(2-methyl-4-nitrophenyl)furan-2-yl]methanol
• Synonyms: (5-(2-methyl-4-nitrophenyl)furan-2-yl)methanol

Database IDs

• PubChem SID: 162215034
• PubChem CID: 738659

CALCULATED PROPERTIES

• Acid pKa: 13.767025
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2867746
• LogD (pH = 7.4): 2.2867746
• Log P: 2.2867749
• Molar Refractivity: 62.6444 cm^3
• Polarizability: 24.229294 Å^3
• Polar Surface Area: 79.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true