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| IUPAC Name: | 1-methylpyrrolidine-2,5-dione |
| Description: | N-Methylsuccinimide (CAS# 1121-07-9) is used as a model compound to investigate the mechanism of enolization step by density-functional theory (DFT) calculations. N-Methylsuccinimide is a metabolite of N-methyl-2-pyrrolidone (NMP) and its presence in plasma and urine can be used as a biomarker of exposure to NMP. |
| Molecular Weight: | 113.11 |
| Molecular Formula: | C5H7NO2 |
| Canonical SMILES: | CN1C(=O)CCC1=O |
| InChI: | InChI=1S/C5H7NO2/c1-6-4(7)2-3-5(6)8/h2-3H2,1H3 |
| InChI Key: | KYEACNNYFNZCST-UHFFFAOYSA-N |
| Boiling Point: | 234-235 ℃ (lit.) |
| Density: | 1.37 g/cm3 (20.85 ℃) |
| Appearance: | White powder to off-white powder and/or chunks |
| Storage: | Inert atmosphere, Room Temperature |
| MDL: | MFCD00005517 |
| LogP: | -0.29690 |
| Vapor Pressure: | 0.000192 [mmHg] |
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Carbonyl Compounds
1-(2-Cyanoethyl)-3-methyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
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