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

• ChemBase ID: 120682
• Molecular Formular: C12H11NO5
• Molecular Mass: 249.21944
• Monoisotopic Mass: 249.06372246
• SMILES: [N+](=O)(c1cc(c(c2oc(cc2)CO)cc1)OC)[O-]
• Canonical SMILES: COc1cc(ccc1c1ccc(o1)CO)[N+](=O)[O-]
• InChI: InChI=1S/C12H11NO5/c1-17-12-6-8(13(15)16)2-4-10(12)11-5-3-9(7-14)18-11/h2-6,14H,7H2,1H3
• InChIKey: OOCLDNHWEUYUES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215035
• PubChem CID: 833749

CALCULATED PROPERTIES

• Log P: 1.6156821
• Molar Refractivity: 64.0664 cm^3
• Polarizability: 25.0106 Å^3
• Polar Surface Area: 88.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.744016
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6156821
• LogD (pH = 7.4): 1.6156819