Basic information
- Standard SMILES
CC(=O)C(=Cc1ccc(C#N)cc1C)C(C)=O- InChIKey
RTMBDBVFSMKDDI-UHFFFAOYSA-N- Molecular formula
- C14H13NO2
- Average molar mass
- 227.26 g/mol
- Monoisotopic mass
- 227.09462866
Names & identifiers
- Preferred name
- 4-(2-Acetyl-3-oxobut-1-en-1-yl)-3-methylbenzonitrile
- IUPAC
- 4-(2-acetyl-3-oxobut-1-enyl)-3-methylbenzonitrile
Names & synonyms
SCHEMBL2460353RTMBDBVFSMKDDI-UHFFFAOYSA-N4-(2-Acetyl-3-oxobut-1-en-1-yl)-3-methylbenzonitrile
Database identifiers
- PubChem CID
- 59603030
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 57.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 384
Related reactions
3 records
Compound notes
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