Basic information
- CAS
53942-70-4- Standard SMILES
CC1(C)OC(=O)C(=Cc2ccc(C#N)cc2)C(=O)O1- InChIKey
MUIJPMJHMKSIAT-UHFFFAOYSA-N- Molecular formula
- C14H11NO4
- Average molar mass
- 257.24 g/mol
- Monoisotopic mass
- 257.06880783
Names & identifiers
- Preferred name
- 4-[(2,2-Dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]benzonitrile
- IUPAC
- 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]benzonitrile
- English name
- 2,2-Dimethyl-5-(4-cyanobenzylidene)-1,3-dioxane-4,6-dione
- Molecular formula
- C14H11NO4
- Molecular weight
- 257.24
Names & synonyms
53942-70-44-[(2,2-Dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]benzonitrileNSC6366352,2-Dimethyl-5-(4-cyanobenzylidene)-1,3-dioxane-4,6-dione4-((2,2-Dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl)benzonitrileSCHEMBL5201761DTXSID30327176HMS1662I21NSC379549Benzonitrile, 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-NSC-379549NSC-636635
Show more names
4-(2,2-Dimethyl-4,6-dioxo-1,3-dioxane-5-ylidenemethyl)benzonitrile
DB-3021184-[(2,2-Dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]benzonitrile #
Database identifiers
- CAS
53942-70-4- PubChem CID
- 367166
- DTXSID
DTXSID30327176- Nikkaji
- J144.936B
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 76.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 453
Physicochemical properties
- Melting point
- 161 · 161-162 °C
- Boiling point
- 556.1 · 556.1±50.0 °C(Predicted)
- Density
- 1.31 · 1.31±0.1 g/cm3(Predicted)
Related reactions
1 records
Compound notes
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