3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoic acid

• ChemBase ID: 120669
• Molecular Formular: C13H9NO5
• Molecular Mass: 259.21426
• Monoisotopic Mass: 259.04807239
• SMILES: [N+](=O)(c1ccc(c2oc(cc2)/C=C/C(=O)O)cc1)[O-]
• Canonical SMILES: OC(=O)/C=C/c1ccc(o1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C13H9NO5/c15-13(16)8-6-11-5-7-12(19-11)9-1-3-10(4-2-9)14(17)18/h1-8H,(H,15,16)/b8-6+
• InChIKey: OGFLVOQOCHNPDE-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoic acid
• Synonyms: (E)-3-(5-(4-nitrophenyl)furan-2-yl)acrylic acid

Database IDs

• PubChem SID: 162215022
• PubChem CID: 837015

CALCULATED PROPERTIES

• Acid pKa: 3.5271165
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7379532
• LogD (pH = 7.4): -0.6635651
• Log P: 2.7035437
• Molar Refractivity: 67.7892 cm^3
• Polarizability: 25.896673 Å^3
• Polar Surface Area: 96.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true