2-amino-5-nitrobenzaldehyde

• ChemBase ID: 803915
• Molecular Formular: C7H6N2O3
• Molecular Mass: 166.13414
• Monoisotopic Mass: 166.03784206
• SMILES: c1(c(ccc(c1)[N+](=O)[O-])N)C=O
• Canonical SMILES: O=Cc1cc(ccc1N)[N+](=O)[O-]
• InChI: InChI=1S/C7H6N2O3/c8-7-2-1-6(9(11)12)3-5(7)4-10/h1-4H,8H2
• InChIKey: BXXBQHFYNFGHNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-nitrobenzaldehyde
• IUPAC Traditional name: 2-amino-5-nitrobenzaldehyde
• Synonyms: 2-AMINO-5-NITROBENZALDEHYDE

Database IDs

• CAS Number: 56008-61-8

CALCULATED PROPERTIES

• Acid pKa: 16.669262
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4468055
• LogD (pH = 7.4): 1.4468064
• Log P: 1.4468064
• Molar Refractivity: 43.6629 cm^3
• Polarizability: 15.30745 Å^3
• Polar Surface Area: 86.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%