[1-(4-chlorobenzoyl)-5-oxo-2H-pyrrol-3-yl] acetate
Basic information
- CAS
71039-97-9- Standard SMILES
CC(=O)OC1=CC(=O)N(C(=O)c2ccc(Cl)cc2)C1- InChIKey
HOTVZVKPDSBWOK-UHFFFAOYSA-N- Molecular formula
- C13H10ClNO4
- Average molar mass
- 279.67 g/mol
- Monoisotopic mass
- 279.0298355
Names & identifiers
- Preferred name
- [1-(4-chlorobenzoyl)-5-oxo-2H-pyrrol-3-yl] acetate
- IUPAC
- [1-(4-chlorobenzoyl)-5-oxo-2H-pyrrol-3-yl] acetate
- English name
- [1-(4-chlorobenzoyl)-5-oxo-2H-pyrrol-3-yl] acetate
- Molecular formula
- C13H10ClNO4
- Molecular weight
- 279.68
Names & synonyms
[1-(4-chlorobenzoyl)-5-oxo-2H-pyrrol-3-yl] acetate71039-97-9NSC317333DTXSID30317532NSC-3173331-(4-Chlorobenzoyl)-5-oxo-2,5-dihydro-1H-pyrrol-3-yl acetate2H-Pyrrol-2-one, 4-(acetyloxy)-1-(4-chlorobenzoyl)-1,5-dihydro-
Database identifiers
- CAS
71039-97-9- PubChem CID
- 330258
- DTXSID
DTXSID30317532
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 63.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 438
Physicochemical properties
- Melting point
- 116 °C · 116 °C(Solv: cyclohexane (110-82-7))
- Boiling point
- 454.2 · 454.2±45.0 °C(Predicted)
- Density
- 1.43 · 1.43±0.1 g/cm3(Predicted)
- pka
- -4.35 · -4.35±0.40(Predicted)
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Related reactions
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Compound notes
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