20189-42-8
CNP0185168.0 · C7H9NO2 · View on COCONUT ↗
Identifiers
| Name | 20189-42-8 |
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| IUPAC Name | 3-ethyl-4-methyl-pyrrole-2,5-dione |
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| COCONUT ID | CNP0185168.0 |
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| InChIKey | CUBICSJJYOPOIA-UHFFFAOYSA-N |
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| InChI | InChI=1S/C7H9NO2/c1-3-5-4(2)6(9)8-7(5)10/h3H2,1-2H3,(H,8,9,10) |
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| SMILES | CCC1=C(C)C(=O)NC1=O |
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Properties
| Molecular Formula | C7H9NO2 |
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| Molecular Weight | 139.15 |
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| Exact Mass | 139.06333 |
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| Log P (ALogP) | 0.37 |
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| TPSA | 46.17 |
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| H-Bond Donors / Acceptors | 1 / 2 |
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| Rotatable Bonds | 1 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.53 |
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| NP-likeness | 0.53 |
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Classification
| NP Pathway | Alkaloids |
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| NP Superclass | |
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| NP Class | |
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| Chemical Superclass | Organoheterocyclic compounds |
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| Chemical Class | Pyrrolidines |
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| Chemical Subclass | Pyrrolidones |
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Reported in GR-MAPs Plants
Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.
