Basic information
- CAS
6316-40-1- Standard SMILES
CC1([N+](=O)[O-])COC(CCc2ccccc2)OC1- InChIKey
YIIYYOZCNYKPOP-UHFFFAOYSA-N- Molecular formula
- C13H17NO4
- Average molar mass
- 251.28 g/mol
- Monoisotopic mass
- 251.11575802
Names & identifiers
- Preferred name
- 5-Methyl-5-nitro-2-(2-phenylethyl)-1,3-dioxane
- IUPAC
- 5-methyl-5-nitro-2-(2-phenylethyl)-1,3-dioxane
Names & synonyms
6316-40-15-methyl-5-nitro-2-(2-phenylethyl)-1,3-dioxaneNSC22538DTXSID50281680NSC-22538
Database identifiers
- CAS
6316-40-1- PubChem CID
- 229115
- DTXSID
DTXSID50281680
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 64.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 275
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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