2-[(2-nitroethylidene)amino]benzoic acid

• ChemBase ID: 804744
• Molecular Formular: C9H8N2O4
• Molecular Mass: 208.17082
• Monoisotopic Mass: 208.04840675
• SMILES: c1(C(=O)O)c(cccc1)N=CC[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)CC=Nc1ccccc1C(=O)O
• InChI: InChI=1S/C9H8N2O4/c12-9(13)7-3-1-2-4-8(7)10-5-6-11(14)15/h1-5H,6H2,(H,12,13)
• InChIKey: RJUMNVLNDMQVJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-nitroethylidene)amino]benzoic acid
• IUPAC Traditional name: 2-[(2-nitroethylidene)amino]benzoic acid
• Synonyms: 2-(2-NITRO-ETHYLIDENEAMINO)-BENZOIC ACID

Database IDs

• CAS Number: 121845-92-9

CALCULATED PROPERTIES

• Acid pKa: 4.18556
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.3061896
• LogD (pH = 7.4): -2.0919235
• Log P: 1.1675432
• Molar Refractivity: 52.7444 cm^3
• Polarizability: 19.06967 Å^3
• Polar Surface Area: 92.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%