2-Acetylpyrazine
PubChem CID: 30914
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| Compound Synonyms | Acetylpyrazine, 2-ACETYLPYRAZINE, 22047-25-2, Ethanone, 1-pyrazinyl-, Methyl pyrazinyl ketone, 1-pyrazin-2-ylethanone, 1-(pyrazin-2-yl)ethanone, 1-(pyrazin-2-yl)ethan-1-one, 1-Pyrazinylethanone, Pyrazin-1-ylethan-1-one, Ketone, methyl pyrazinyl, Ethanone, 1-(2-pyrazinyl)-, Pyrazine der., Ethanone, l-pyrazinyl-, MFCD00006134, 1-pyrazin-2-yl-ethanone, 1-Pyrazin-2-ylethan-1-one, FEMA No. 3126, GR391IBU5C, 1-pyrazinyl-ethanone, L-Pyrazinyl-Ethanone, DTXSID5047085, 2-acetyl-1,4-diazine, EINECS 244-753-5, NSC 72374, NSC-72374, 1-(2-Pyrazinyl)ethanone, UNII-GR391IBU5C, 1-(2-pyrazinyl)-ethanone, ACETYLPYRAZINE [FHFI], AI3-34445, 2-ACETYLPYRAZINE [FCC], DTXCID3027085, FEMA 3126, METHYL 2-PYRAZINYL KETONE, CHEBI:145236, 2-acetyl pyrazine, acetyl pyrazine, Acetylpyrazine, 97%, 1-(pyrazin-2-yl)-ethanone, SCHEMBL78340, 1-(2-Pyrazinyl)ethanone #, 1-(2-pyrazinyl)-1-ethanone, CHEMBL3188662, BCP29214, NSC72374, Tox21_302309, AC7524, BBL037027, s6261, STL560136, AKOS000265506, AB00602, AC-3203, CS-W007692, FA35640, HY-W007692, PS-5458, 2-Acetylpyrazine, >=99%, FCC, FG, NCGC00256085-01, SY004986, CAS-22047-25-2, DB-001327, DB-313499, A0988, NS00012989, EN300-67311, Q15726062, F2158-1508, Z513735920, 2-Acetylpyrazine pound>>1-Pyrazinylethanone pound>>1-pyrazin-2-yl-ethanone |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 42.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Pyrazine and Piperazine alkaloids, Pyridine alkaloids |
| Deep Smiles | CC=O)ccnccn6 |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Flavouring ingredient. Component of roasted sesame seed aroma |
| Scaffold Graph Node Level | C1CNCCN1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 114.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-pyrazin-2-ylethanone |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.2 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H6N2O |
| Scaffold Graph Node Bond Level | c1cnccn1 |
| Inchi Key | DBZAKQWXICEWNW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | 1-(2-Pyrazinyl)-ethanone, 1-(2-Pyrazinyl)ethanone, 1-Pyrazin-2-ylethan-1-one, 1-Pyrazinyl-ethanone, 1-Pyrazinylethanone, Acetylpyrazine, Ethanone, 1-(2-pyrazinyl)-, Ethanone, 1-pyrazinyl-, Ethanone, l-pyrazinyl-, FEMA 3126, Ketone, methyl pyrazinyl, L-Pyrazinyl-ethanone, Methyl pyrazinyl ketone, Pyrazin-1-ylethan-1-one, Pyrazine der., 1-(Pyrazin-2-yl)ethan-1-one, 2-Acetyl-1,4-diazine, Methyl 2-pyrazinyl ketone, acetylpyrazine |
| Esol Class | Very soluble |
| Functional Groups | cC(C)=O, cnc |
| Compound Name | 2-Acetylpyrazine |
| Kingdom | Organic compounds |
| Exact Mass | 122.048 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 122.048 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 122.12 |
| 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/C6H6N2O/c1-5(9)6-4-7-2-3-8-6/h2-4H,1H3 |
| Smiles | CC(=O)C1=NC=CN=C1 |
| Np Classifier Biosynthetic Pathway | Alkaloids, Amino acids and Peptides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Aryl alkyl ketones |
| Np Classifier Superclass | Nicotinic acid alkaloids, 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 - 3. Outgoing r'ship
FOUND_INto/from Sesamum Indicum (Plant) Rel Props:Reference:ISBN:9788172361792