[5-(4-methoxy-3-nitrophenyl)furan-2-yl]methanol

• ChemBase ID: 120691
• Molecular Formular: C12H11NO5
• Molecular Mass: 249.21944
• Monoisotopic Mass: 249.06372246
• SMILES: [N+](=O)(c1cc(c2oc(cc2)CO)ccc1OC)[O-]
• Canonical SMILES: COc1ccc(cc1[N+](=O)[O-])c1ccc(o1)CO
• InChI: InChI=1S/C12H11NO5/c1-17-12-4-2-8(6-10(12)13(15)16)11-5-3-9(7-14)18-11/h2-6,14H,7H2,1H3
• InChIKey: YEJIHWDJMJROGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(4-methoxy-3-nitrophenyl)furan-2-yl]methanol
• IUPAC Traditional name: [5-(4-methoxy-3-nitrophenyl)furan-2-yl]methanol
• Synonyms: (5-(4-methoxy-3-nitrophenyl)furan-2-yl)methanol

Database IDs

• PubChem SID: 162215044
• PubChem CID: 931889

CALCULATED PROPERTIES

• Acid pKa: 13.772818
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6156821
• LogD (pH = 7.4): 1.6156819
• Log P: 1.6156821
• Molar Refractivity: 64.0664 cm^3
• Polarizability: 25.006447 Å^3
• Polar Surface Area: 88.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true