2-(2-nitrophenyl)acetamide

• ChemBase ID: 240385
• Molecular Formular: C8H8N2O3
• Molecular Mass: 180.16072
• Monoisotopic Mass: 180.05349213
• SMILES: [N+](=O)(c1c(CC(=O)N)cccc1)[O-]
• Canonical SMILES: NC(=O)Cc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C8H8N2O3/c9-8(11)5-6-3-1-2-4-7(6)10(12)13/h1-4H,5H2,(H2,9,11)
• InChIKey: MLJSAZNRAKTZKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02859328
• PubChem SID: 164296295
• PubChem CID: 278262

CALCULATED PROPERTIES

• Acid pKa: 14.978256
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.74403566
• LogD (pH = 7.4): 0.7440357
• Log P: 0.74403566
• Molar Refractivity: 46.5125 cm^3
• Polarizability: 17.140795 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.117

Product Information

• Purity: 95%