Basic information
- CAS
3373-33-9- Standard SMILES
CCCCc1ccc(C)nc1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1- InChIKey
GINBHVNCIZFIMD-UHFFFAOYSA-N- Molecular formula
- C16H18N4O7
- Average molar mass
- 378.34 g/mol
- Monoisotopic mass
- 378.11754893
Names & identifiers
- Preferred name
- 2,4,6-Trinitrophenol-5-butyl-2-methylpyridine(1:1)
- IUPAC
- 5-butyl-2-methylpyridine;2,4,6-trinitrophenol
Names & synonyms
3373-33-92,4,6-trinitrophenol- 5-butyl-2-methylpyridine(1:1)NSC135045DTXSID20300135NSC-1350452,4,6-Trinitrophenol--5-butyl-2-methylpyridine (1/1)
Database identifiers
- CAS
3373-33-9- PubChem CID
- 281997
- DTXSID
DTXSID20300135
Properties
Computed structural properties
- Topological polar surface area
- 171 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 3
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 393
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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