2-benzoyl-4-nitrobenzoic acid

• ChemBase ID: 74301
• Molecular Formular: C14H9NO5
• Molecular Mass: 271.22496
• Monoisotopic Mass: 271.04807239
• SMILES: O=C(c1c(ccc(c1)[N+](=O)[O-])C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)c1ccc(cc1C(=O)c1ccccc1)[N+](=O)[O-]
• InChI: InChI=1S/C14H9NO5/c16-13(9-4-2-1-3-5-9)12-8-10(15(19)20)6-7-11(12)14(17)18/h1-8H,(H,17,18)
• InChIKey: YZDQOKBFBUAJPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzoyl-4-nitrobenzoic acid
• IUPAC Traditional name: 2-benzoyl-4-nitrobenzoic acid
• Synonyms: 2-Benzoyl-4-nitrobenzoic acid

Database IDs

• CAS Number: 2158-91-0
• MDL Number: MFCD01013732
• PubChem SID: 162039220
• PubChem CID: 870233

CALCULATED PROPERTIES

• Acid pKa: 2.9684174
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5388935
• LogD (pH = 7.4): -0.4480568
• Log P: 3.030166
• Molar Refractivity: 71.2144 cm^3
• Polarizability: 26.221775 Å^3
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Off-White Crystalline Solid
• Melting Point: 156-158°C; 156-158°C

REFERENCES

• Mertens, A., et al.: J. Med. Chem., 36, 2526 (1993)