Basic information
- CAS
100310-79-0- Standard SMILES
O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1.[NH3+]CCC1COc2ccccc2O1- InChIKey
PVGFPMNNROAMAK-UHFFFAOYSA-N- Molecular formula
- C16H16N4O9
- Average molar mass
- 408.32 g/mol
- Monoisotopic mass
- 408.0917281
Names & identifiers
- Preferred name
- 2,4,6-Trinitrophenol--2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethan-1-amine (1/1)
- IUPAC
- 2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethylazanium;2,4,6-trinitrophenolate
Names & synonyms
RefChem:1059649DTXCID601334452100310-79-02,4,6-Trinitrophenol--2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethan-1-amine (1/1)DTXSID009053491,4-BENZODIOXAN-2-ETHYLAMINE PICRATE2-(2-Aminoethyl)-1,4-benzodioxan, picrate2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethylazanium;2,4,6-trinitrophenolate
Database identifiers
- CAS
100310-79-0- PubChem CID
- 57700
Properties
Computed structural properties
- Topological polar surface area
- 207 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 2
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 455
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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