3-Pentyl-3,5-dinitrobenzoate
Basic information
- CAS
66591-32-0- Standard SMILES
CCC(CC)OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1- InChIKey
XCFUOXLGQPIUEG-UHFFFAOYSA-N- Molecular formula
- C12H14N2O6
- Average molar mass
- 282.25 g/mol
- Monoisotopic mass
- 282.08518617
Names & identifiers
- Preferred name
- 3-Pentyl-3,5-dinitrobenzoate
- IUPAC
- pentan-3-yl 3,5-dinitrobenzoate
Names & synonyms
66591-32-03-Pentyl-3,5-dinitrobenzoatepentan-3-yl 3,5-dinitrobenzoateNSC1594453-Pentanol,5-dinitrobenzoateSCHEMBL31504604DTXSID40985185NSC-159445
Database identifiers
- CAS
66591-32-0- PubChem CID
- 293125
- DTXSID
DTXSID40985185
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 118 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 349
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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