7,11-dinitro-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione

• ChemBase ID: 253317
• Molecular Formular: C12H4N2O7
• Molecular Mass: 288.16936
• Monoisotopic Mass: 288.00185048
• SMILES: c12C(=O)OC(=O)c3c1c(cc([N+](=O)[O-])c3)cc([N+](=O)[O-])c2
• Canonical SMILES: [O-][N+](=O)c1cc2cc(cc3c2c(c1)C(=O)OC3=O)[N+](=O)[O-]
• InChI: InChI=1S/C12H4N2O7/c15-11-8-3-6(13(17)18)1-5-2-7(14(19)20)4-9(10(5)8)12(16)21-11/h1-4H
• InChIKey: LHFDXTKVBLMYJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,11-dinitro-3-oxatricyclo[7.3.1.0^5,^1^3]trideca-1(13),5,7,9,11-pentaene-2,4-dione
• IUPAC Traditional name: 7,11-dinitro-3-oxatricyclo[7.3.1.0^5,^1^3]trideca-1(13),5,7,9,11-pentaene-2,4-dione
• Synonyms: 5,8-dinitro-1H,3H-benzo[de]isochromene-1,3-dione

Database IDs

• MDL Number: MFCD00227027
• PubChem SID: 164309227
• PubChem CID: 607684

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.2920287
• LogD (pH = 7.4): 2.2920287
• Log P: 2.2920287
• Molar Refractivity: 68.4646 cm^3
• Polarizability: 25.49201 Å^3
• Polar Surface Area: 135.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216 - 218°C
• Hydrophobicity(logP): 2.463

Product Information

• Purity: 95%