5,6-dinitro-2,3-dihydro-1,4-benzodioxine

• ChemBase ID: 58444
• Molecular Formular: C8H6N2O6
• Molecular Mass: 226.14304
• Monoisotopic Mass: 226.02258592
• SMILES: c1c2c(c(c(c1)[N+](=O)[O-])[N+](=O)[O-])OCCO2
• Canonical SMILES: [O-][N+](=O)c1c2OCCOc2ccc1[N+](=O)[O-]
• InChI: InChI=1S/C8H6N2O6/c11-9(12)5-1-2-6-8(7(5)10(13)14)16-4-3-15-6/h1-2H,3-4H2
• InChIKey: CISZIDGSNBVSLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dinitro-2,3-dihydro-1,4-benzodioxine
• IUPAC Traditional name: 5,6-dinitro-2,3-dihydro-1,4-benzodioxine
• Synonyms: 5,6-Dinitro-2,3-dihydro-1,4-benzodioxine

Database IDs

• MDL Number: MFCD01116989
• PubChem SID: 162063207
• PubChem CID: 3521401

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.3663467
• LogD (pH = 7.4): 1.3663467
• Log P: 1.3663467
• Molar Refractivity: 51.6648 cm^3
• Polarizability: 18.682438 Å^3
• Polar Surface Area: 110.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false