2-Chloroethyl 2-(2-cyanobenzylidene)acetoacetate
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Basic information
- Standard SMILES
CC(=O)C(=Cc1ccccc1C#N)C(=O)OCCCl- InChIKey
USPSQDSKRUMEHF-UHFFFAOYSA-N- Molecular formula
- C14H12ClNO3
- Average molar mass
- 277.7 g/mol
- Monoisotopic mass
- 277.0505709
Names & identifiers
- Preferred name
- 2-Chloroethyl 2-(2-cyanobenzylidene)acetoacetate
- IUPAC
- 2-chloroethyl 2-[(2-cyanophenyl)methylidene]-3-oxobutanoate
Names & synonyms
SCHEMBL7377651USPSQDSKRUMEHF-UHFFFAOYSA-N2-chloroethyl 2-(2-cyanobenzylidene)acetoacetate
Database identifiers
- PubChem CID
- 54370161
Properties
Computed structural propertiesFilling in
- XLogP
- 2.2
- Topological polar surface area
- 67.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 422
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Related reactions
4 records
Compound notes
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