2,6-Diethylpyrazine
PubChem CID: 83101
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 2,6-Diethylpyrazine, 13067-27-1, Pyrazine, 2,6-diethyl-, 2,6-diethyl-pyrazine, E1M79S9DNI, UNII-E1M79S9DNI, DTXSID80156670, 2,6-Diethylpyrazine (contains ~10% inorganics), 2,6-diethyl pyrazine, SCHEMBL830961, DTXCID7079161, CHEBI:192305, NAA06727, AKOS006372474, NS00024121, D86043, EN300-194482, 603-430-2 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 25.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Pyrazine and Piperazine alkaloids |
| Deep Smiles | CCccnccn6)CC |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Diazines |
| Description | Constituent of roasted coffee beans. It is used in food flavouring. 2,6-Diethylpyrazine is found in coffee and coffee products. |
| Scaffold Graph Node Level | C1CNCCN1 |
| Classyfire Subclass | Pyrazines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 83.3 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,6-diethylpyrazine |
| Class | Diazines |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.4 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Pyrazines |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H12N2 |
| Scaffold Graph Node Bond Level | c1cnccn1 |
| Inchi Key | QDWOWLUANUBTGE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 2,6-Diethyl-pyrazine, Pyrazine, 2,6-diethyl-, 2-6-diethyl-pyrazine |
| Esol Class | Very soluble |
| Functional Groups | cnc |
| Compound Name | 2,6-Diethylpyrazine |
| Kingdom | Organic compounds |
| Exact Mass | 136.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 136.1 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 136.19 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C8H12N2/c1-3-7-5-9-6-8(4-2)10-7/h5-6H,3-4H2,1-2H3 |
| Smiles | CCC1=CN=CC(=N1)CC |
| Np Classifier Biosynthetic Pathway | Alkaloids, Amino acids and Peptides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Pyrazines |
| Np Classifier Superclass | Tetramate alkaloids, Peptide alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279