2-iodo-3-nitrobenzoic acid

• ChemBase ID: 84616
• Molecular Formular: C7H4INO4
• Molecular Mass: 293.01543
• Monoisotopic Mass: 292.91850561
• SMILES: [N+](=O)(c1c(c(ccc1)C(=O)O)I)[O-]
• Canonical SMILES: OC(=O)c1cccc(c1I)[N+](=O)[O-]
• InChI: InChI=1S/C7H4INO4/c8-6-4(7(10)11)2-1-3-5(6)9(12)13/h1-3H,(H,10,11)
• InChIKey: XWOGTRRVKVPJSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodo-3-nitrobenzoic acid
• IUPAC Traditional name: 2-iodo-3-nitrobenzoic acid
• Synonyms: 2-iodo-3-nitrobenzoic acid

Database IDs

• MDL Number: MFCD00277941
• PubChem SID: 162071732
• PubChem CID: 220966

CALCULATED PROPERTIES

• Acid pKa: 2.9090762
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.044925734
• LogD (pH = 7.4): -0.98468274
• Log P: 2.4997573
• Molar Refractivity: 54.0014 cm^3
• Polarizability: 20.137552 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true