2-hydroxy-3-nitrobenzamide

• ChemBase ID: 248587
• Molecular Formular: C7H6N2O4
• Molecular Mass: 182.13354
• Monoisotopic Mass: 182.03275668
• SMILES: [N+](=O)(c1c(c(C(=O)N)ccc1)O)[O-]
• Canonical SMILES: NC(=O)c1cccc(c1O)[N+](=O)[O-]
• InChI: InChI=1S/C7H6N2O4/c8-7(11)4-2-1-3-5(6(4)10)9(12)13/h1-3,10H,(H2,8,11)
• InChIKey: FECMDSYYFNKSJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3-nitrobenzamide
• IUPAC Traditional name: 2-hydroxy-3-nitrobenzamide
• Synonyms: 2-hydroxy-3-nitrobenzamide

Database IDs

• MDL Number: MFCD13152283
• PubChem SID: 164304497
• PubChem CID: 11275392

CALCULATED PROPERTIES

• Acid pKa: 5.271384
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6882466
• LogD (pH = 7.4): -0.6226857
• Log P: 1.110305
• Molar Refractivity: 44.442 cm^3
• Polarizability: 15.807655 Å^3
• Polar Surface Area: 109.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 1.544

Product Information

• Purity: 95%