3-Ethyl-4-methyl-1H-pyrrole-2,5-dione
PubChem CID: 29995
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| Compound Synonyms | 20189-42-8, 3-ethyl-4-methylpyrrole-2,5-dione, 3-ETHYL-4-METHYL-1H-PYRROLE-2,5-DIONE, 3-ETHYL-4-METHYL-PYRROLE-2,5-DIONE, 2-Ethyl-3-methylmaleimide, 1H-Pyrrole-2,5-dione, 3-ethyl-4-methyl-, Ethylmethylmaleimide, Methylethylmaleimide, S5G691PF96, 3-ethyl-4-methyl-2,5-dihydro-1H-pyrrole-2,5-dione, Maleimide, 2-ethyl-3-methyl-, UNII-S5G691PF96, SCHEMBL6239729, DTXSID30174021, CHEBI:192721, CUBICSJJYOPOIA-UHFFFAOYSA-N, BCP06211, AKOS015951008, 3-Ethyl-4-methyl-2,5-pyrrolidine-dione, DB-366468, CS-0449303, NS00010668, Q27288659 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C)C1 |
| Deep Smiles | CCC=CC)C=O)NC5=O |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Pyrrolidines |
| Scaffold Graph Node Level | OC1CCC(O)N1 |
| Classyfire Subclass | Pyrrolidones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 228.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-ethyl-4-methylpyrrole-2,5-dione |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H9NO2 |
| Scaffold Graph Node Bond Level | O=C1C=CC(=O)N1 |
| Inchi Key | CUBICSJJYOPOIA-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 3-ethyl-4-methyl-1h-pyrrole-2,5- - dione, 3-ethyl-4-methyl-1h-pyrrole-2,5-dione (2-ethyl-3-methylmaleimide) |
| Esol Class | Very soluble |
| Functional Groups | CC1=C(C)C(=O)NC1=O |
| Compound Name | 3-Ethyl-4-methyl-1H-pyrrole-2,5-dione |
| Exact Mass | 139.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 139.063 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 139.15 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C7H9NO2/c1-3-5-4(2)6(9)8-7(5)10/h3H2,1-2H3,(H,8,9,10) |
| Smiles | CCC1=C(C(=O)NC1=O)C |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Ceratophyllum Demersum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1588 - 2. Outgoing r'ship
FOUND_INto/from Equisetum Palustre (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700020 - 3. Outgoing r'ship
FOUND_INto/from Vallisneria Spiralis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1588