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

• ChemBase ID: 120689
• Molecular Formular: C12H9NO5
• Molecular Mass: 247.20356
• Monoisotopic Mass: 247.04807239
• SMILES: [N+](=O)(c1cc(c2oc(cc2)C(=O)O)ccc1C)[O-]
• Canonical SMILES: OC(=O)c1ccc(o1)c1ccc(c(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C12H9NO5/c1-7-2-3-8(6-9(7)13(16)17)10-4-5-11(18-10)12(14)15/h2-6H,1H3,(H,14,15)
• InChIKey: XZMAYCJHNSAEHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215042
• PubChem CID: 936249

CALCULATED PROPERTIES

• Acid pKa: 3.1388116
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3771537
• LogD (pH = 7.4): -0.74389255
• Log P: 2.7117074
• Molar Refractivity: 63.0847 cm^3
• Polarizability: 24.150719 Å^3
• Polar Surface Area: 96.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true