2-amino-N-(2-nitrophenyl)acetamide

• ChemBase ID: 285303
• Molecular Formular: C8H9N3O3
• Molecular Mass: 195.17536
• Monoisotopic Mass: 195.06439116
• SMILES: [N+](=O)(c1c(NC(=O)CN)cccc1)[O-]
• Canonical SMILES: NCC(=O)Nc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C8H9N3O3/c9-5-8(12)10-6-3-1-2-4-7(6)11(13)14/h1-4H,5,9H2,(H,10,12)
• InChIKey: YLOOYNJUAMLMAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12145784
• PubChem SID: 180670834
• PubChem CID: 132184

CALCULATED PROPERTIES

• Acid pKa: 11.243258
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.146134
• LogD (pH = 7.4): -0.45214152
• Log P: 0.22681053
• Molar Refractivity: 51.6054 cm^3
• Polarizability: 18.662832 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C
• Hydrophobicity(logP): 0.085

Product Information

• Purity: 95%