4,5-dihydroxy-2-nitrobenzaldehyde

• ChemBase ID: 92103
• Molecular Formular: C7H5NO5
• Molecular Mass: 183.1183
• Monoisotopic Mass: 183.01677227
• SMILES: O=Cc1c(cc(c(c1)O)O)[N+](=O)[O-]
• Canonical SMILES: O=Cc1cc(O)c(cc1[N+](=O)[O-])O
• InChI: InChI=1S/C7H5NO5/c9-3-4-1-6(10)7(11)2-5(4)8(12)13/h1-3,10-11H
• InChIKey: SDAAKNQPCGUCNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dihydroxy-2-nitrobenzaldehyde
• IUPAC Traditional name: 4,5-dihydroxy-2-nitrobenzaldehyde
• Synonyms: 4,5-Dihydroxy-2-nitrobenzaldehyde 95%

Database IDs

• MDL Number: MFCD00016645
• PubChem SID: 162078801
• PubChem CID: 3782344

CALCULATED PROPERTIES

• Acid pKa: 6.2805805
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9526186
• LogD (pH = 7.4): -0.08812027
• Log P: 1.0186017
• Molar Refractivity: 43.9285 cm^3
• Polarizability: 15.508129 Å^3
• Polar Surface Area: 103.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant