Basic information
- CAS
88755-23-1- Standard SMILES
N#CC(CC(=O)c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2- InChIKey
GERIZYQICSGUMZ-UHFFFAOYSA-N- Molecular formula
- C18H13NO5
- Average molar mass
- 323.3 g/mol
- Monoisotopic mass
- 323.07937252
Names & identifiers
- Preferred name
- 2,4-Bis(1,3-benzodioxol-5-yl)-4-oxobutanenitrile
- IUPAC
- 2,4-bis(1,3-benzodioxol-5-yl)-4-oxobutanenitrile
Names & synonyms
88755-23-12,4-bis(1,3-benzodioxol-5-yl)-4-oxobutanenitrileNSC162495DTXSID10303832NSC-1624952,4-BIS(2H-1,3-BENZODIOXOL-5-YL)-4-OXOBUTANENITRILE
Database identifiers
- CAS
88755-23-1- PubChem CID
- 294347
- DTXSID
DTXSID10303832
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 77.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 529
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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