2-hydroxy-N-(3-nitrophenyl)acetamide

• ChemBase ID: 269748
• Molecular Formular: C8H8N2O4
• Molecular Mass: 196.16012
• Monoisotopic Mass: 196.04840675
• SMILES: [N+](=O)(c1cc(NC(=O)CO)ccc1)[O-]
• Canonical SMILES: OCC(=O)Nc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C8H8N2O4/c11-5-8(12)9-6-2-1-3-7(4-6)10(13)14/h1-4,11H,5H2,(H,9,12)
• InChIKey: ZULJARDNKHCAPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-N-(3-nitrophenyl)acetamide
• IUPAC Traditional name: 2-hydroxy-N-(3-nitrophenyl)acetamide
• Synonyms: 2-hydroxy-N-(3-nitrophenyl)acetamide

Database IDs

• MDL Number: MFCD16990683
• PubChem SID: 164325658
• PubChem CID: 50990657

CALCULATED PROPERTIES

• Acid pKa: 12.438373
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.33369228
• LogD (pH = 7.4): 0.33368853
• Log P: 0.3336923
• Molar Refractivity: 49.9479 cm^3
• Polarizability: 17.816532 Å^3
• Polar Surface Area: 95.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): 0.792

Product Information

• Purity: 95%