Basic information
- CAS
6294-59-3- Standard SMILES
O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.c1ccc(Cc2ccncc2)cc1- InChIKey
BMRBVFZVRJYTPM-UHFFFAOYSA-N- Molecular formula
- C18H14N4O7
- Average molar mass
- 398.3 g/mol
- Monoisotopic mass
- 398.0862488
Names & identifiers
- Preferred name
- 2,4,6-Trinitrophenol-4-benzylpyridine(1:1)
- IUPAC
- 4-benzylpyridine;2,4,6-trinitrophenol
Names & synonyms
6294-59-32,4,6-trinitrophenol- 4-benzylpyridine(1:1)NSC9491DTXSID30278715NSC-94912,4,6-Trinitrophenol--4-benzylpyridine (1/1)
Database identifiers
- CAS
6294-59-3- PubChem CID
- 222707
- DTXSID
DTXSID30278715
Properties
Computed structural properties
- Topological polar surface area
- 171 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 2
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 424
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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