2-[nitroso(phenyl)amino]benzoic acid

• ChemBase ID: 121865
• Molecular Formular: C13H10N2O3
• Molecular Mass: 242.2301
• Monoisotopic Mass: 242.06914219
• SMILES: c1(c(N(N=O)c2ccccc2)cccc1)C(=O)O
• Canonical SMILES: O=NN(c1ccccc1C(=O)O)c1ccccc1
• InChI: InChI=1S/C13H10N2O3/c16-13(17)11-8-4-5-9-12(11)15(14-18)10-6-2-1-3-7-10/h1-9H,(H,16,17)
• InChIKey: APUOHIMFFPIDRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[nitroso(phenyl)amino]benzoic acid
• IUPAC Traditional name: 2-[nitroso(phenyl)amino]benzoic acid
• Synonyms: 2-(nitroso(phenyl)amino)benzoic acid

Database IDs

• PubChem SID: 162216218
• PubChem CID: 3777517

CALCULATED PROPERTIES

• Acid pKa: 3.186799
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7224298
• LogD (pH = 7.4): -0.4356225
• Log P: 3.0121136
• Molar Refractivity: 66.8619 cm^3
• Polarizability: 24.406815 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true