Basic information
- CAS
577-48-0- Standard SMILES
CCCCOC(=O)c1ccc(N)cc1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1- InChIKey
IILLLWNYLXKZAJ-UHFFFAOYSA-N- Molecular formula
- C17H18N4O9
- Average molar mass
- 422.3 g/mol
- Monoisotopic mass
- 422.10737816
Names & identifiers
- Preferred name
- Butyl 4-aminobenzoate--2,4,6-trinitrophenol (1/1)
- IUPAC
- butyl 4-aminobenzoate;2,4,6-trinitrophenol
Names & synonyms
SCHEMBL339139PD051465Butyl 4-aminobenzoate--2,4,6-trinitrophenol (1/1)
Database identifiers
- CAS
577-48-0- PubChem CID
- 11344
- DTXSID
DTXSID40206403
Properties
Computed structural properties
- Topological polar surface area
- 210 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 5
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 466
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…