N-(7,8-dinitro-2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

• ChemBase ID: 59343
• Molecular Formular: C10H9N3O7
• Molecular Mass: 283.19436
• Monoisotopic Mass: 283.04404964
• SMILES: C1COc2c(O1)c(c(c(c2)NC(=O)C)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: CC(=O)Nc1cc2OCCOc2c(c1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C10H9N3O7/c1-5(14)11-6-4-7-10(20-3-2-19-7)9(13(17)18)8(6)12(15)16/h4H,2-3H2,1H3,(H,11,14)
• InChIKey: PBSAFZNQZDBRJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(7,8-dinitro-2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
• IUPAC Traditional name: N-(7,8-dinitro-2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
• Synonyms: N-(7,8-Dinitro-2,3-dihydro-1,4-benzodioxin-6-yl)-acetamide

Database IDs

• MDL Number: MFCD18064632
• PubChem SID: 162064106
• PubChem CID: 51342223

CALCULATED PROPERTIES

• Acid pKa: 11.487773
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.60405666
• LogD (pH = 7.4): 0.6040234
• Log P: 0.6040571
• Molar Refractivity: 66.5278 cm^3
• Polarizability: 23.634083 Å^3
• Polar Surface Area: 139.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false