Pyrazine, 2,5-diethyl-
PubChem CID: 25797
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| Compound Synonyms | 2,5-DIETHYLPYRAZINE, 13238-84-1, Pyrazine, 2,5-diethyl-, DTXSID30157511, 2,5-diethyl-pyrazine, SCHEMBL830188, DTXCID8080002, CHEBI:193642, AKOS006292336, DB-042106, NS00021602, InChI=1/C8H12N2/c1-3-7-5-10-8(4-2)6-9-7/h5-6H,3-4H2,1-2H, 603-572-5 |
|---|---|
| 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 | CCcnccnc6))CC |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Diazines |
| Description | Constituent of roasted coffee beans. It is used in food flavouring. 2,5-Diethylpyrazine is found in coffee and coffee products. |
| Scaffold Graph Node Level | C1CNCCN1 |
| Classyfire Subclass | Pyrazines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 81.3 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,5-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 | WAVOLMBVDCRBGR-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 2,5-Diethyl-pyrazine, Pyrazine, 2,5-diethyl-, 2,5-diethylpyrazine |
| Esol Class | Very soluble |
| Functional Groups | cnc |
| Compound Name | Pyrazine, 2,5-diethyl- |
| 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/c1-3-7-5-10-8(4-2)6-9-7/h5-6H,3-4H2,1-2H3 |
| Smiles | CCC1=CN=C(C=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 |
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FOUND_INto/from Sesamum Indicum (Plant) Rel Props:Reference:ISBN:9788172361792