2-Ethenyl-6-methylpyrazine
PubChem CID: 518838
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| Compound Synonyms | 2-Ethenyl-6-methylpyrazine, 13925-09-2, Pyrazine, 2-ethenyl-6-methyl-, 2-Methyl-6-vinylpyrazine, Pyrazine, 2-methyl-6-vinyl-, 2-Methyl-6-vinyl-pyrazine, 2-Methyl-6-vinyl-pyrazine (~1% Hydroquinone as stabilizer), 2-ethenyl-6-methyl pyrazine, 2-Ethenyl-6-methylpyrazine, 2-Methyl-6-ethenylpyrazine, 2-Methyl-6-vinylpyrazine, 2-Vinyl-6-methylpyrazine, 6-Methyl-2-vinylpyrazine, 2-Ethenyl-6-methyl-pyrazine, MFCD22200211, 6-methyl-2-vinylpyrazine, 2-Vinyl-6-methylpyrazine, SCHEMBL5212754, DTXSID70930406, CHEBI:184348, KZXOOWGVLDEHDT-UHFFFAOYSA-N, BS-52425, E84653, EN300-263260 |
|---|---|
| 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 | Cccnccn6)C=C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Diazines |
| Description | 2-methyl-6-vinylpyrazine is a member of the class of compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms. 2-methyl-6-vinylpyrazine is soluble (in water) and a moderately basic compound (based on its pKa). 2-methyl-6-vinylpyrazine can be found in kohlrabi, which makes 2-methyl-6-vinylpyrazine a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | C1CNCCN1 |
| Classyfire Subclass | Pyrazines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 101.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-ethenyl-6-methylpyrazine |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H8N2 |
| Scaffold Graph Node Bond Level | c1cnccn1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KZXOOWGVLDEHDT-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1428571428571428 |
| Rotatable Bond Count | 1.0 |
| Synonyms | 2-ethenyl-6-methylpyrazine, 2-Vinyl-6-methylpyrazine, 6-methyl-2-vinylpyrazine, Pyrazine, 2-ethenyl-6-methyl-, Pyrazine, 2-methyl-6-vinyl-, 2-methyl-6-vinylpyrazine |
| Esol Class | Very soluble |
| Functional Groups | cC=C, cnc |
| Compound Name | 2-Ethenyl-6-methylpyrazine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 120.069 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 120.069 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 120.15 |
| 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 |
| Esol | -1.635994333333333 |
| Inchi | InChI=1S/C7H8N2/c1-3-7-5-8-4-6(2)9-7/h3-5H,1H2,2H3 |
| Smiles | CC1=CN=CC(=N1)C=C |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Peptide alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all