(3Z)-3-ethylidenepyrrolidin-2-one
PubChem CID: 5317249
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| Compound Synonyms | trans-3-Ethylidene-2-pyrrolidone, (3Z)-3-ethylidenepyrrolidin-2-one, SCHEMBL7588464, SCHEMBL13065453, CHEBI:229196 |
|---|---|
| Topological Polar Surface Area | 29.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 8.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 137.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3Z)-3-ethylidenepyrrolidin-2-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Is Pains | False |
| Molecular Formula | C6H9NO |
| Prediction Swissadme | 0.0 |
| Inchi Key | BUDPEUONKOXMQX-DJWKRKHSSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 0.0 |
| Compound Name | (3Z)-3-ethylidenepyrrolidin-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 111.068 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 111.068 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 111.14 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -0.8881927999999999 |
| Inchi | InChI=1S/C6H9NO/c1-2-5-3-4-7-6(5)8/h2H,3-4H2,1H3,(H,7,8)/b5-2- |
| Smiles | C/C=C\1/CCNC1=O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Pallida (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Saccharum Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients