N-(6-nitro-2H-1,3-benzodioxol-5-yl)acetamide

• ChemBase ID: 51523
• Molecular Formular: C9H8N2O5
• Molecular Mass: 224.17022
• Monoisotopic Mass: 224.04332137
• SMILES: c1([N+](=O)[O-])c(cc2c(c1)OCO2)NC(=O)C
• Canonical SMILES: CC(=O)Nc1cc2OCOc2cc1[N+](=O)[O-]
• InChI: InChI=1S/C9H8N2O5/c1-5(12)10-6-2-8-9(16-4-15-8)3-7(6)11(13)14/h2-3H,4H2,1H3,(H,10,12)
• InChIKey: JVGRDSBPPKBVBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-nitro-2H-1,3-benzodioxol-5-yl)acetamide
• IUPAC Traditional name: N-(6-nitro-2H-1,3-benzodioxol-5-yl)acetamide
• Synonyms: N-(6-Nitro-1,3-benzodioxol-5-yl)acetamide

Database IDs

• CAS Number: 81864-14-4
• MDL Number: MFCD00188397
• PubChem SID: 162056286
• PubChem CID: 540215

CALCULATED PROPERTIES

• Acid pKa: 11.689397
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.77417356
• LogD (pH = 7.4): 0.77415264
• Log P: 0.77417386
• Molar Refractivity: 54.0126 cm^3
• Polarizability: 19.731905 Å^3
• Polar Surface Area: 93.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211 °C; 209-211°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%