2,3-Dimethylpyrazine
PubChem CID: 22201
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 2,3-DIMETHYLPYRAZINE, 5910-89-4, Pyrazine, 2,3-dimethyl-, 2,3-Dimethyl-1,4-diazine, 2,3-Dimethyl-pyrazine, FEMA No. 3271, CCRIS 2928, Dimethylpyrazine, 2,3-Dimethylpyrazine (natural), EINECS 227-630-0, WHF7883D0V, 25704-73-8, 2,3-DIMETHLPYRAZINE, DTXSID4064058, 2,3-DIMETHYLPYRAZINE [FCC], 2,3-DIMETHYLPYRAZINE [FHFI], Pyrazine, dimethyl-, 2,3-dimethyl pyrazine, UNII-WHF7883D0V, MFCD00006144, 2,3-DMP pyrazine, Pyrazine, 2,3dimethyl, 2,3Dimethyl1,4diazine, 2,3-Dimethylpyrazine, 99%, CHEMBL96425, SCHEMBL151026, 2,3Dimethylpyrazine (natural), DTXCID3042552, SCHEMBL19919479, FEMA 3271, CHEBI:193606, AKOS007930710, CS-W016630, FD35641, HY-W015914, s12348, AS-14037, 2,3-Dimethylpyrazine, >=95%, FCC, FG, DB-003230, D1525, NS00020320, EN300-44307, A832162, 2,3-Dimethylpyrazine, analytical reference material, Q27292638, Z448248230, InChI=1/C6H8N2/c1-5-6(2)8-4-3-7-5/h3-4H,1-2H, 227-630-0 |
|---|---|
| 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 | Ccnccnc6C |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Diazines |
| Description | Flavour additive and odorant in foods, Present in papaya, crispbread, Swiss cheeses, black or green tea, asparagus, kohlrabi, baked potato, French fries, bell pepper, roasted filberts or pecans, roasted barley and other foodstuffs. 2,3-Dimethylpyrazine is found in many foods, some of which are green bell pepper, red bell pepper, potato, and fruits. |
| Scaffold Graph Node Level | C1CNCCN1 |
| Classyfire Subclass | Pyrazines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 62.9 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3-dimethylpyrazine |
| Prediction Hob | 1.0 |
| Class | Diazines |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.5 |
| 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 | OXQOBQJCDNLAPO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3333333333333333 |
| Rotatable Bond Count | 0.0 |
| Synonyms | 2,3-Dimethyl-1,4-diazine, 2,3-Dimethyl-pyrazine, FEMA 3271, Pyrazine, 2,3-dimethyl-, 2,3-DMP Pyrazine, 23-Dimethyl-pyrazine, 2,3-dimethyl-dimethylpyrazine, 2,3-dimethyl-pyrazine, 2,3-dimethylpyrazine |
| Esol Class | Very soluble |
| Functional Groups | cnc |
| Compound Name | 2,3-Dimethylpyrazine |
| 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 | -1.4056927999999997 |
| Inchi | InChI=1S/C6H8N2/c1-5-6(2)8-4-3-7-5/h3-4H,1-2H3 |
| Smiles | CC1=NC=CN=C1C |
| 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 Brassica Oleracea (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:fooddb_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 Sesamum Indicum (Plant) Rel Props:Reference:ISBN:9788172361792 - 7. Outgoing r'ship
FOUND_INto/from Tamarindus Indica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1990.9697860