Propanenitrile, 3-((6,7-dimethoxy-1,3-benzodioxol-5-yl)oxy)-
Basic information
- CAS
96573-23-8- Standard SMILES
COc1c(OCCC#N)cc2c(c1OC)OCO2- InChIKey
WVICZEMNZQXHRW-UHFFFAOYSA-N- Molecular formula
- C12H13NO5
- Average molar mass
- 251.23 g/mol
- Monoisotopic mass
- 251.07937252
Names & identifiers
- Preferred name
- Propanenitrile, 3-((6,7-dimethoxy-1,3-benzodioxol-5-yl)oxy)-
- IUPAC
- 3-[(6,7-dimethoxy-1,3-benzodioxol-5-yl)oxy]propanenitrile
Names & synonyms
96573-23-8Propanenitrile, 3-((6,7-dimethoxy-1,3-benzodioxol-5-yl)oxy)-DTXSID702423393-[(6,7-DIMETHOXY-2H-1,3-BENZODIOXOL-5-YL)OXY]PROPANENITRILE
Database identifiers
- CAS
96573-23-8- PubChem CID
- 185448
- DTXSID
DTXSID70242339
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 69.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 315
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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