5-Ethyl-5-nitro-2-[4-(propan-2-yl)phenyl]-1,3-dioxane
Basic information
- CAS
5458-34-4- Standard SMILES
CCC1([N+](=O)[O-])COC(c2ccc(C(C)C)cc2)OC1- InChIKey
APGKOHKGOWZYBP-UHFFFAOYSA-N- Molecular formula
- C15H21NO4
- Average molar mass
- 279.33 g/mol
- Monoisotopic mass
- 279.14705815
Names & identifiers
- Preferred name
- 5-Ethyl-5-nitro-2-[4-(propan-2-yl)phenyl]-1,3-dioxane
- IUPAC
- 5-ethyl-5-nitro-2-(4-propan-2-ylphenyl)-1,3-dioxane
- English name
- 5-ethyl-5-nitro-2-(4-propan-2-ylphenyl)-1,3-dioxane
- Molecular formula
- C15H21NO4
- Molecular weight
- 279.33
Names & synonyms
MLS0026389485458-34-45-ethyl-5-nitro-2-[4-(propan-2-yl)phenyl]-1,3-dioxaneNSC23549CHEMBL1706150DTXSID50281948HMS3085I03NSC-23549SMR0015484085-ethyl-5-nitro-2-(4-propan-2-ylphenyl)-1,3-dioxane1,3-Dioxane, 5-ethyl-2-[4-(1-methylethyl)phenyl]-5-nitro-
Database identifiers
- CAS
5458-34-4- PubChem CID
- 229710
- DTXSID
DTXSID50281948- ChEMBL
CHEMBL1706150
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 64.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 323
Physicochemical properties
- Boiling point
- 396.9 · 396.9±42.0 °C(Predicted)
- Density
- 1.14 · 1.14±0.1 g/cm3(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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