2-(5-nitro-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetamide

• ChemBase ID: 41440
• Molecular Formular: C9H7N3O5
• Molecular Mass: 237.16898
• Monoisotopic Mass: 237.03857034
• SMILES: c1c(cc2c(c1)oc(=O)n2CC(=O)N)[N+](=O)[O-]
• Canonical SMILES: NC(=O)Cn1c(=O)oc2c1cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C9H7N3O5/c10-8(13)4-11-6-3-5(12(15)16)1-2-7(6)17-9(11)14/h1-3H,4H2,(H2,10,13)
• InChIKey: XJXYMIGVSHJOCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-nitro-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetamide
• IUPAC Traditional name: 2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
• Synonyms: 2-[5-Nitro-2-oxo-1,3-benzoxazol-3(2H)-yl]acetamide

Database IDs

• MDL Number: MFCD03425771
• PubChem SID: 162046203
• PubChem CID: 2763960

CALCULATED PROPERTIES

• Acid pKa: 14.30376
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.19328243
• LogD (pH = 7.4): -0.19328238
• Log P: -0.19328243
• Molar Refractivity: 54.6116 cm^3
• Polarizability: 20.313576 Å^3
• Polar Surface Area: 118.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234 - 235 °C; 234-235°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%