1-Ethylpyrrole
PubChem CID: 185226
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| Compound Synonyms | N-Ethylpyrrole, 1-Ethylpyrrole, 617-92-5, 1-Ethyl-1H-pyrrole, 1H-Pyrrole, 1-ethyl-, Pyrrole, 1-ethyl-, JCK8RWU2W2, NSC-6756, DTXSID80870703, N-Ethylpyrrole,, 92933-61-4, 1-ethylpyrrol, NSC6756, MFCD00060633, 1H-Pyrrole, ethyl-, UNII-JCK8RWU2W2, 1-Ethyl-1H-pyrrole #, DTXCID60818401, NSC 6756, AKOS008965311, DB-053992, CS-0319715, E0444, F17504, A833424, 670-470-5 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 4.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Np Classifier Class | Pyridine alkaloids |
| Deep Smiles | CCncccc5 |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Pyrroles |
| Scaffold Graph Node Level | C1CCNC1 |
| Classyfire Subclass | Substituted pyrroles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 46.1 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-ethylpyrrole |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H9N |
| Scaffold Graph Node Bond Level | c1cc[nH]c1 |
| Inchi Key | VPUAYOJTHRDUTK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 1-ethyl-1h-pyrrole, 1-ethylpyrrole, 1h-pyrrole 1-ethyl- |
| Esol Class | Very soluble |
| Functional Groups | cn(c)C |
| Compound Name | 1-Ethylpyrrole |
| Exact Mass | 95.0735 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 95.0735 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 95.14 |
| Gi Absorption | False |
| 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/C6H9N/c1-2-7-5-3-4-6-7/h3-6H,2H2,1H3 |
| Smiles | CCN1C=CC=C1 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Nicotinic acid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Nepeta Nuda (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1407678 - 2. Outgoing r'ship
FOUND_INto/from Tamarindus Indica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700886