Propylpyrazine
PubChem CID: 87466
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| Compound Synonyms | 2-Propylpyrazine, 18138-03-9, Propylpyrazine, N-PROPYLPYRAZINE, Pyrazine, propyl-, Pyrazine, 2-propyl-, 2-propyl-pyrazine, propyl-pyrazine, UNII-62VZ3AQA6L, Pyrazine, 2-(n-propyl)-, 62VZ3AQA6L, 2-(N-Propyl)-Pyrazine, EINECS 242-023-0, 2-N-PROPYL PYRAZINE, 2-PROPYL-1,4-DIAZINE, DTXSID1066316, FEMA NO. 3961, FEMA 3961, 2-propyl pyrazine, n-Propylpyrazin, MFCD00049214, SCHEMBL309452, 2-Propylpyrazine, 97%, FG, DTXCID9035753, CHEBI:193622, AKOS006228793, CS-W013549, DS-12174, DB-000169, NS00021775, P1833, D70525, EN300-7417400, Q27263521, 242-023-0 |
|---|---|
| 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 | CCCccnccn6 |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Diazines |
| Description | Found in roasted coffee. It is used in food flavouring |
| Scaffold Graph Node Level | C1CNCCN1 |
| Classyfire Subclass | Pyrazines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 73.3 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-propylpyrazine |
| Class | Diazines |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.0 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Pyrazines |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H10N2 |
| Scaffold Graph Node Bond Level | c1cnccn1 |
| Inchi Key | DJLLTFRHLPVCEL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 2-(N-Propyl)-pyrazine, 2-Propyl-pyrazine, 2-Propylpyrazine, FEMA 3961, N-propylpyrazine, Propyl-pyrazine, Pyrazine, 2-(n-propyl)-, Pyrazine, 2-propyl-, Pyrazine, propyl-, N-Propylpyrazine, pyrazine, 2-propyl- |
| Esol Class | Very soluble |
| Functional Groups | cnc |
| Compound Name | Propylpyrazine |
| Kingdom | Organic compounds |
| Exact Mass | 122.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 122.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 122.17 |
| 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/C7H10N2/c1-2-3-7-6-8-4-5-9-7/h4-6H,2-3H2,1H3 |
| Smiles | CCCC1=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 Coffea Arabica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3517 - 2. Outgoing r'ship
FOUND_INto/from Coffea Canephora (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3517