5,7-dinitro-2-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaene

• ChemBase ID: 76804
• Molecular Formular: C14H8N2O5
• Molecular Mass: 284.22372
• Monoisotopic Mass: 284.04332137
• SMILES: [N+](=O)(c1cc(cc2c1C=Cc1c(cccc1)O2)[N+](=O)[O-])[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(cc2c1C=Cc1c(O2)cccc1)[N+](=O)[O-]
• InChI: InChI=1S/C14H8N2O5/c17-15(18)10-7-12(16(19)20)11-6-5-9-3-1-2-4-13(9)21-14(11)8-10/h1-8H
• InChIKey: NOHKLRGEWUCJIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dinitro-2-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
• IUPAC Traditional name: 5,7-dinitro-2-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
• Synonyms: 1,3-Dinitrodibenzo[b,f]oxepine

Database IDs

• MDL Number: MFCD01571842
• PubChem SID: 162041706
• PubChem CID: 1712987

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7200966
• LogD (pH = 7.4): 3.7200966
• Log P: 3.7200966
• Molar Refractivity: 76.345 cm^3
• Polarizability: 27.298792 Å^3
• Polar Surface Area: 100.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant