2-Ethylpyridine
PubChem CID: 7523
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| Compound Synonyms | 2-ETHYLPYRIDINE, 100-71-0, Pyridine, 2-ethyl-, Pyridine, ethyl-, Ethylpyridine, .alpha.-Ethylpyridine, 2-Ethyl-pyridine, alpha-Ethylpyridine, NSC 964, EINECS 202-881-9, UNII-06X1W46PYX, 06X1W46PYX, NSC-964, DTXSID4021844, 28631-77-8, 2-ethylpyridin, alphaEthylpyridine, Pyridine, 2ethyl, Dimetindene Maleate Imp. A (EP), Dimetindene Imp. A (EP), 2-Ethylpyridine, Dimetindene Maleate Impurity A, Dimetindene Impurity A, MFCD00006361, 2-Ethylpyridine, 97%, SCHEMBL54892, CHEMBL279305, DTXCID501844, NSC964, 2-Ethylpyridine, analytical standard, AKOS000121053, AT23190, FE05463, LS-13281, DB-003269, E0168, NS00021433, EN300-21760, A800262, Q27236227, Z113558650, 202-881-9 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 12.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Pyridine alkaloids |
| Deep Smiles | CCcccccn6 |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Pyridines and derivatives |
| Description | 2-ethylpyridine belongs to pyridines and derivatives class of compounds. Those are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms. 2-ethylpyridine is soluble (in water) and a very strong basic compound (based on its pKa). 2-ethylpyridine is a grassy and green tasting compound found in tea, which makes 2-ethylpyridine a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | C1CCNCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 61.4 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-ethylpyridine |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H9N |
| Scaffold Graph Node Bond Level | c1ccncc1 |
| Inchi Key | NRGGMCIBEHEAIL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| State | liquid |
| Synonyms | &alpha, -ethylpyridine, 2-Ethylpyridine, Alpha-ethylpyridine, Ethylpyridine, 2-ethylpyridine |
| Esol Class | Soluble |
| Functional Groups | cnc |
| Compound Name | 2-Ethylpyridine |
| Exact Mass | 107.073 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 107.073 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 107.15 |
| 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/C7H9N/c1-2-7-5-3-4-6-8-7/h3-6H,2H2,1H3 |
| Smiles | CCC1=CC=CC=N1 |
| 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 Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Piper Nigrum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699369