3-nitro-2-(phenylamino)benzoic acid

• ChemBase ID: 73447
• Molecular Formular: C13H10N2O4
• Molecular Mass: 258.2295
• Monoisotopic Mass: 258.06405681
• SMILES: N(c1c(cccc1[N+](=O)[O-])C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)c1cccc(c1Nc1ccccc1)[N+](=O)[O-]
• InChI: InChI=1S/C13H10N2O4/c16-13(17)10-7-4-8-11(15(18)19)12(10)14-9-5-2-1-3-6-9/h1-8,14H,(H,16,17)
• InChIKey: WBCLJNZXAOMGGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-2-(phenylamino)benzoic acid
• IUPAC Traditional name: 3-nitro-2-(phenylamino)benzoic acid
• Synonyms: 3-Nitro-2-phenylaminobenzoic acid

Database IDs

• CAS Number: 54420-95-0
• MDL Number: MFCD00482406
• PubChem SID: 162038367
• PubChem CID: 2771678

CALCULATED PROPERTIES

• Acid pKa: 3.4063897
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2292762
• LogD (pH = 7.4): 0.90944695
• Log P: 4.3107386
• Molar Refractivity: 69.1251 cm^3
• Polarizability: 25.293886 Å^3
• Polar Surface Area: 95.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Air Sensitive