5-methoxy-6,7,8-trinitro-2,3-dihydro-1,4-benzodioxine

• ChemBase ID: 83364
• Molecular Formular: C9H7N3O9
• Molecular Mass: 301.16658
• Monoisotopic Mass: 301.01822882
• SMILES: [N+](=O)(c1c(c(c2c(c1[N+](=O)[O-])OCCO2)OC)[N+](=O)[O-])[O-]
• Canonical SMILES: COc1c2OCCOc2c(c(c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C9H7N3O9/c1-19-7-5(11(15)16)4(10(13)14)6(12(17)18)8-9(7)21-3-2-20-8/h2-3H2,1H3
• InChIKey: YFGISZLHPKIVJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-6,7,8-trinitro-2,3-dihydro-1,4-benzodioxine
• IUPAC Traditional name: 5-methoxy-6,7,8-trinitro-2,3-dihydro-1,4-benzodioxine
• Synonyms: 5-methoxy-6,7,8-trinitro-2,3-dihydro-1,4-benzodioxine

Database IDs

• MDL Number: MFCD00099398
• PubChem SID: 162070482
• PubChem CID: 2780172

CALCULATED PROPERTIES

• H Acceptors: 9
• H Donor: 0
• LogD (pH = 5.5): 1.1486596
• LogD (pH = 7.4): 1.1486596
• Log P: 1.1486596
• Molar Refractivity: 65.4527 cm^3
• Polarizability: 23.387653 Å^3
• Polar Surface Area: 165.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true