2-(5-nitrofuran-2-amido)benzoic acid

• ChemBase ID: 251255
• Molecular Formular: C12H8N2O6
• Molecular Mass: 276.20172
• Monoisotopic Mass: 276.03823599
• SMILES: c1([N+](=O)[O-])oc(C(=O)Nc2c(C(=O)O)cccc2)cc1
• Canonical SMILES: O=C(c1ccc(o1)[N+](=O)[O-])Nc1ccccc1C(=O)O
• InChI: InChI=1S/C12H8N2O6/c15-11(9-5-6-10(20-9)14(18)19)13-8-4-2-1-3-7(8)12(16)17/h1-6H,(H,13,15)(H,16,17)
• InChIKey: YOVABYPJWOIWLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-nitrofuran-2-amido)benzoic acid
• IUPAC Traditional name: 2-(5-nitrofuran-2-amido)benzoic acid
• Synonyms: 2-[(5-nitro-2-furoyl)amino]benzoic acid

Database IDs

• MDL Number: MFCD01434388
• PubChem SID: 164307165
• PubChem CID: 4844166

CALCULATED PROPERTIES

• Acid pKa: 3.546473
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5152979
• LogD (pH = 7.4): -0.8995893
• Log P: 2.4622355
• Molar Refractivity: 67.8166 cm^3
• Polarizability: 24.243813 Å^3
• Polar Surface Area: 125.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.477

Product Information

• Purity: 95%