5,6,7-trinitro-2,3-dihydro-1,4-benzodioxine

• ChemBase ID: 83656
• Molecular Formular: C8H5N3O8
• Molecular Mass: 271.1406
• Monoisotopic Mass: 271.00766414
• SMILES: [N+](=O)(c1c(c2c(cc1[N+](=O)[O-])OCCO2)[N+](=O)[O-])[O-]
• Canonical SMILES: [O-][N+](=O)c1c(cc2c(c1[N+](=O)[O-])OCCO2)[N+](=O)[O-]
• InChI: InChI=1S/C8H5N3O8/c12-9(13)4-3-5-8(19-2-1-18-5)7(11(16)17)6(4)10(14)15/h3H,1-2H2
• InChIKey: JWGHEORPZNJONK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6,7-trinitro-2,3-dihydro-1,4-benzodioxine
• IUPAC Traditional name: 5,6,7-trinitro-2,3-dihydro-1,4-benzodioxine
• Synonyms: 5,6,7-trinitro-2,3-dihydro-1,4-benzodioxine

Database IDs

• MDL Number: MFCD00126626
• PubChem SID: 162070773
• PubChem CID: 555274

CALCULATED PROPERTIES

• Acid pKa: 17.154396
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 1.3063309
• LogD (pH = 7.4): 1.3063309
• Log P: 1.3063309
• Molar Refractivity: 58.9895 cm^3
• Polarizability: 20.820024 Å^3
• Polar Surface Area: 155.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true