2-Ethylpyrazine
PubChem CID: 26331
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| Compound Synonyms | 2-ETHYLPYRAZINE, Ethylpyrazine, 13925-00-3, 2-Ethyl-1,4-diazine, Pyrazine, ethyl-, 2-ethyl pyrazine, Moldin, FEMA No. 3281, Pyrazine, 2-ethyl-, CCRIS 2931, 2-Ethyl-pyrazine, EINECS 237-691-5, 0QO4LUV16Z, BRN 0108200, CHEBI:73232, FEMA 3281, MFCD00006149, 1392-50-3, 2-ETHYLPYRAZINE [FHFI], DTXSID2065676, 5-23-05-00402 (Beilstein Handbook Reference), UNII-0QO4LUV16Z, ethyl-pyrazine, Pyrazine, ethyl, Pyrazine, 2ethyl, 2Ethyl1,4diazine, ethylpyrazine, 2-, Ethylpyrazine, 98%, SCHEMBL12431, 2-Ethylpyrazine, Ethylpyrazine, CHEMBL97525, DTXCID0034512, 2-Ethylpyrazine, >=98%, FG, AKOS003368474, CS-W021688, HY-W040948, AS-50068, PD158376, SY015220, DB-003654, E0334, NS00021635, EN300-95637, O10771, A807505, Q27140387, InChI=1/C6H8N2/c1-2-6-5-7-3-4-8-6/h3-5H,2H2,1H, 237-691-5 |
|---|---|
| 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 | CCccnccn6 |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Diazines |
| Description | 2-Ethylpyrazine is a flavouring ingredient. It is found in many foods, some of which are nuts, crustaceans, cocoa and cocoa products, and cereals and cereal products. |
| Scaffold Graph Node Level | C1CNCCN1 |
| Classyfire Subclass | Pyrazines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 63.5 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-ethylpyrazine |
| Prediction Hob | 1.0 |
| Class | Diazines |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.7 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Pyrazines |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H8N2 |
| Scaffold Graph Node Bond Level | c1cnccn1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KVFIJIWMDBAGDP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3333333333333333 |
| Rotatable Bond Count | 1.0 |
| Synonyms | 2-Ethyl-1,4-diazine, 2-Ethyl-pyrazine, Ethyl-pyrazine, Ethylpyrazine, FEMA 3281, FEMA no. 3281, Moldin, Pyrazine, 2-ethyl-, Pyrazine, ethyl-, 2-ethyl-pyrazine, 2-ethylpyrazine, ethylpyrazine |
| Esol Class | Very soluble |
| Functional Groups | cnc |
| Compound Name | 2-Ethylpyrazine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 108.069 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 108.069 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 108.14 |
| 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 |
| Esol | -1.4341927999999997 |
| Inchi | InChI=1S/C6H8N2/c1-2-6-5-7-3-4-8-6/h3-5H,2H2,1H3 |
| Smiles | CCC1=NC=CN=C1 |
| 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 Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Chrysopogon Zizanioides (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9699005 - 3. Outgoing r'ship
FOUND_INto/from Houttuynia Cordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Perilla Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Piper Nigrum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699369 - 6. Outgoing r'ship
FOUND_INto/from Sagittaria Sagittifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Sesamum Indicum (Plant) Rel Props:Reference:ISBN:9788172361792 - 8. Outgoing r'ship
FOUND_INto/from Trigonella Foenum-Graecum (Plant) Rel Props:Source_db:fooddb_chem_all - 9. Outgoing r'ship
FOUND_INto/from Triticum Aestivum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699245