5-(4-methoxy-3-nitrophenyl)furan-2-carboxylic acid

• ChemBase ID: 120693
• Molecular Formular: C12H9NO6
• Molecular Mass: 263.20296
• Monoisotopic Mass: 263.04298701
• SMILES: [N+](=O)(c1cc(c2oc(cc2)C(=O)O)ccc1OC)[O-]
• Canonical SMILES: COc1ccc(cc1[N+](=O)[O-])c1ccc(o1)C(=O)O
• InChI: InChI=1S/C12H9NO6/c1-18-10-3-2-7(6-8(10)13(16)17)9-4-5-11(19-9)12(14)15/h2-6H,1H3,(H,14,15)
• InChIKey: XROODOZOFWFIEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methoxy-3-nitrophenyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-(4-methoxy-3-nitrophenyl)furan-2-carboxylic acid
• Synonyms: 5-(4-methoxy-3-nitrophenyl)furan-2-carboxylic acid

Database IDs

• PubChem SID: 162215046
• PubChem CID: 934181

CALCULATED PROPERTIES

• Acid pKa: 3.139197
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.2935797
• LogD (pH = 7.4): -1.4149249
• Log P: 2.0406148
• Molar Refractivity: 64.5067 cm^3
• Polarizability: 24.94649 Å^3
• Polar Surface Area: 105.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true