5-hydroxy-4-methoxy-2-nitrobenzaldehyde

• ChemBase ID: 60193
• Molecular Formular: C8H7NO5
• Molecular Mass: 197.14488
• Monoisotopic Mass: 197.03242233
• SMILES: c1c(c(cc(c1[N+](=O)[O-])C=O)O)OC
• Canonical SMILES: COc1cc([N+](=O)[O-])c(cc1O)C=O
• InChI: InChI=1S/C8H7NO5/c1-14-8-3-6(9(12)13)5(4-10)2-7(8)11/h2-4,11H,1H3
• InChIKey: PTULGYAZUWPSQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-4-methoxy-2-nitrobenzaldehyde
• IUPAC Traditional name: 5-hydroxy-4-methoxy-2-nitrobenzaldehyde
• Synonyms: 5-Hydroxy-4-methoxy-2-nitrobenzaldehyde

Database IDs

• MDL Number: MFCD00228444
• PubChem SID: 162025934
• PubChem CID: 285294

CALCULATED PROPERTIES

• Acid pKa: 7.091932
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1536201
• LogD (pH = 7.4): 0.6903971
• Log P: 1.1644957
• Molar Refractivity: 48.4108 cm^3
• Polarizability: 17.379688 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false