N-Acetylpyrrole
PubChem CID: 521947
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| Compound Synonyms | N-Acetylpyrrole, 609-41-6, Pyrrole, 1-acetyl, 1-Pyrrol-1-yl-ethanone, SCHEMBL150348, DTXSID00334796, OMYOJDLCFAUIHN-UHFFFAOYSA-N, 1-(1H-Pyrrol-1-yl)ethan-1-one, InChI=1/C6H7NO/c1-6(8)7-4-2-3-5-7/h2-5H,1H |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 22.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Deep Smiles | CC=O)ncccc5 |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Pyrroles |
| Scaffold Graph Node Level | C1CCNC1 |
| Classyfire Subclass | Substituted pyrroles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 94.7 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-pyrrol-1-ylethanone |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H7NO |
| Scaffold Graph Node Bond Level | c1cc[nH]c1 |
| Inchi Key | OMYOJDLCFAUIHN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 1-acetylpyrrole |
| Esol Class | Very soluble |
| Functional Groups | cn(c)C(C)=O |
| Compound Name | N-Acetylpyrrole |
| Exact Mass | 109.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 109.053 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 109.13 |
| 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/C6H7NO/c1-6(8)7-4-2-3-5-7/h2-5H,1H3 |
| Smiles | CC(=O)N1C=CC=C1 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279