Basic information
- Standard SMILES
O=C1c2ccc([N+](=O)[O-])cc2COc2cc(Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])ccc21- InChIKey
XFYZYQHIDPVQLY-UHFFFAOYSA-N- Molecular formula
- C21H12F3N3O6
- Average molar mass
- 459.3 g/mol
Names & identifiers
- Preferred name
- 8-Nitro-3-(2-nitro-4-trifluoromethylphenylamino)-6H-dibenzo[b,e]oxepin-11-one
- IUPAC
- 8-nitro-3-[2-nitro-4-(trifluoromethyl)anilino]-6H-benzo[c][1]benzoxepin-11-one
Names & synonyms
8-Nitro-3-(2-nitro-4-trifluoromethylphenylamino)-6H-dibenzo[b,e]oxepin-11-oneSCHEMBL2320489
Database identifiers
- PubChem CID
- 86664811
Properties
Computed structural properties
- XLogP
- 5.5
- Topological polar surface area
- 130 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 2
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 770
Related reactions
2 records
Compound notes
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