3,5,5-Trimethyl-2,5-dihydro-1-pyrrol-2-one
PubChem CID: 12570221
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| Compound Synonyms | 73119-56-9, 3,5,5-trimethyl-2,5-dihydro-1-pyrrol-2-one, 3,5,5-trimethyl-1H-pyrrol-2-one, 3,5,5-trimethyl-2,5-dihydro-1H-pyrrol-2-one, CHEMBL4170015, SCHEMBL10467249, EN300-396414, 3,5,5-Trimethyl-1,5-dihydro-2H-pyrrol-2-one |
|---|---|
| Topological Polar Surface Area | 29.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 9.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 179.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,5,5-trimethyl-1H-pyrrol-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C7H11NO |
| Prediction Swissadme | 0.0 |
| Inchi Key | ICJWQYASVMBUHL-UHFFFAOYSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -0.842 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.035 |
| Compound Name | 3,5,5-Trimethyl-2,5-dihydro-1-pyrrol-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 125.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 125.084 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 125.17 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.2019602 |
| Inchi | InChI=1S/C7H11NO/c1-5-4-7(2,3)8-6(5)9/h4H,1-3H3,(H,8,9) |
| Smiles | CC1=CC(NC1=O)(C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anacyclus Pyrethrum (Plant) Rel Props:Source_db:cmaup_ingredients