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Basic information
- Standard SMILES
COC(=O)C(=O)C(Cl)c1ccc(C#N)cc1- InChIKey
LBMGVVLCTXJQFU-UHFFFAOYSA-N- Molecular formula
- C11H8ClNO3
- Average molar mass
- 237.64 g/mol
Names & identifiers
- Preferred name
- 3-Chloro-3-(4-cyano-phenyl)-2-oxo-propionic acid methyl ester
- IUPAC
- methyl 3-chloro-3-(4-cyanophenyl)-2-oxopropanoate
Names & synonyms
3-chloro-3-(4-cyano-phenyl)-2-oxo-propionic acid methyl ester1108172-77-5SCHEMBL1141316LBMGVVLCTXJQFU-UHFFFAOYSA-NDB-331166methyl 3-chloro-3-(4-cyanophenyl)-2-oxopropanoate
Database identifiers
- PubChem CID
- 86644201
Properties
Computed structural propertiesFilling in
- XLogP
- 2
- Topological polar surface area
- 67.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 325
Related reactions
2 records
Compound notes
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