2-hydroxy-3-iodo-5-nitrobenzaldehyde

• ChemBase ID: 311564
• Molecular Formular: C7H4INO4
• Molecular Mass: 293.01543
• Monoisotopic Mass: 292.91850561
• SMILES: [N+](=O)(c1cc(c(c(c1)C=O)O)I)[O-]
• Canonical SMILES: O=Cc1cc(cc(c1O)I)[N+](=O)[O-]
• InChI: InChI=1S/C7H4INO4/c8-6-2-5(9(12)13)1-4(3-10)7(6)11/h1-3,11H
• InChIKey: CNHWDOFIWJSFFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3-iodo-5-nitrobenzaldehyde
• IUPAC Traditional name: 2-hydroxy-3-iodo-5-nitrobenzaldehyde
• Synonyms: 2-hydroxy-3-iodo-5-nitrobenzaldehyde

Database IDs

• CAS Number: 70331-81-6
• MDL Number: MFCD00746352

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.283391
• LogD (pH = 7.4): 1.0422834
• Log P: 2.9011116
• Molar Refractivity: 54.3059 cm^3
• Polarizability: 20.283634 Å^3
• Polar Surface Area: 80.44 Å^2