2-(1,3-Benzodioxol-5-yl)-4-(4-chlorophenyl)-4-oxobutanenitrile
Basic information
- CAS
7504-98-5- Standard SMILES
N#CC(CC(=O)c1ccc(Cl)cc1)c1ccc2c(c1)OCO2- InChIKey
OEJASABQGRGVKG-UHFFFAOYSA-N- Molecular formula
- C17H12ClNO3
- Average molar mass
- 313.7 g/mol
- Monoisotopic mass
- 313.0505709
Names & identifiers
- Preferred name
- 2-(1,3-Benzodioxol-5-yl)-4-(4-chlorophenyl)-4-oxobutanenitrile
- IUPAC
- 2-(1,3-benzodioxol-5-yl)-4-(4-chlorophenyl)-4-oxobutanenitrile
Names & synonyms
7504-98-5NSC4048382-(1,3-benzodioxol-5-yl)-4-(4-chlorophenyl)-4-oxobutanenitrileDTXSID10323777NSC-4048382-(2H-1,3-Benzodioxol-5-yl)-4-(4-chlorophenyl)-4-oxobutanenitrile
Database identifiers
- CAS
7504-98-5- PubChem CID
- 346569
- DTXSID
DTXSID10323777
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 59.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 452
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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