2-{[(E)-2-nitroethenyl]amino}benzoic acid

• ChemBase ID: 175156
• Molecular Formular: C9H8N2O4
• Molecular Mass: 208.17082
• Monoisotopic Mass: 208.04840675
• SMILES: c1ccc(c(c1)C(=O)O)N/C=C/[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)/C=C/Nc1ccccc1C(=O)O
• InChI: InChI=1S/C9H8N2O4/c12-9(13)7-3-1-2-4-8(7)10-5-6-11(14)15/h1-6,10H,(H,12,13)/b6-5+
• InChIKey: YWPFGPVRLBUCRW-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(E)-2-nitroethenyl]amino}benzoic acid
• IUPAC Traditional name: 2-{[(E)-2-nitroethenyl]amino}benzoic acid
• Synonyms: N-(2-Nitro-ethyliden)anthranilic Acid; 2-(2-Nitro-ethylideneamino)benzoic Acid

Database IDs

• CAS Number: 121845-92-9
• PubChem SID: 164231066
• PubChem CID: 685874

CALCULATED PROPERTIES

• Acid pKa: 3.9347775
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.10348823
• LogD (pH = 7.4): -1.5196161
• Log P: 1.6756814
• Molar Refractivity: 53.5042 cm^3
• Polarizability: 19.24325 Å^3
• Polar Surface Area: 95.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Methanol
• Apperance: Yellow Solid
• Melting Point: 197°C

Safety Information

• Storage Warning: <-200C