2-(4-Chlorophenyl)-4,4-diethoxy-3-oxobutanenitrile
Basic information
- CAS
17005-27-5- Standard SMILES
CCOC(OCC)C(=O)C(C#N)c1ccc(Cl)cc1- InChIKey
QQFQSACPYJTBON-UHFFFAOYSA-N- Molecular formula
- C14H16ClNO3
- Average molar mass
- 281.73 g/mol
- Monoisotopic mass
- 281.0818711
Names & identifiers
- Preferred name
- 2-(4-Chlorophenyl)-4,4-diethoxy-3-oxobutanenitrile
- IUPAC
- 2-(4-chlorophenyl)-4,4-diethoxy-3-oxobutanenitrile
Names & synonyms
17005-27-52-(4-chlorophenyl)-4,4-diethoxy-3-oxobutanenitrileNSC101195NCIOpen2_006854DTXSID90295327NSC-101195
Database identifiers
- CAS
17005-27-5- PubChem CID
- 265309
- DTXSID
DTXSID90295327
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 59.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 325
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…