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

• ChemBase ID: 120670
• Molecular Formular: C14H11NO5
• Molecular Mass: 273.24084
• Monoisotopic Mass: 273.06372246
• SMILES: [N+](=O)(c1cc(c(c2oc(cc2)/C=C/C(=O)O)cc1)C)[O-]
• Canonical SMILES: OC(=O)/C=C/c1ccc(o1)c1ccc(cc1C)[N+](=O)[O-]
• InChI: InChI=1S/C14H11NO5/c1-9-8-10(15(18)19)2-5-12(9)13-6-3-11(20-13)4-7-14(16)17/h2-8H,1H3,(H,16,17)/b7-4+
• InChIKey: CGSJRTMBJMQGOB-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 292641-22-6
• MDL Number: MFCD00696012
• PubChem SID: 162215023
• PubChem CID: 761943

CALCULATED PROPERTIES

• Acid pKa: 3.6729867
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3549143
• LogD (pH = 7.4): -0.113716364
• Log P: 3.216965
• Molar Refractivity: 71.8262 cm^3
• Polarizability: 27.656036 Å^3
• Polar Surface Area: 93.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true