2-Acetyl-3-methylpyrazine
PubChem CID: 32093
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| Compound Synonyms | 2-ACETYL-3-METHYLPYRAZINE, 23787-80-6, 1-(3-methylpyrazin-2-yl)ethanone, 1-(3-methylpyrazin-2-yl)ethan-1-one, Ethanone, 1-(3-methylpyrazinyl)-, 2-Methyl-3-acetylpyrazine, 1-(3-Methylpyrazinyl)ethan-1-one, 3-Acetyl-2-methylpyrazine, UNII-7U5TEW2Y2B, 7U5TEW2Y2B, MFCD00014612, Pyrazine, 2-acetyl-3-methyl, Pyrazine, 3-acetyl-2-methyl, Ethanone, 1-(3-methyl-2-pyrazinyl)-, 1-(3-Methyl-2-pyrazinyl)ethanone, EINECS 245-889-8, 1-[3-Methyl-2-pyrazinyl]-1-ethanone, DTXSID7066932, 1-(3-Methylpyrazinyl)-Ethanone, 1-(3-Methylpyrazinyl)ethanone, 9CI, 1-(3-methyl-pyrazin-2-yl)-ethanone, Methyl (3-methylpyrazinyl) ketone, 8CI, 2-ACETYL-3-METHYLPYRAZINE [FHFI], 1-(3-Methyl-2-pyrazinyl)-1-ethanone, 2-Acetyl-3-methyl pyrazine, Ethanone, 1-(methylpyrazinyl)-, acetyl-3-methylpyrazine, 2-, SCHEMBL335305, DTXCID9036935, CHEBI:166500, 2-Acetyl-3-methylpyrazine, >=98%, AKOS005256386, CS-W017756, AC-16260, SY027476, TS-01755, 2-Acetyl-3-methylpyrazine, >=98%, FG, DB-018528, A1978, NS00021902, D81739, EN300-136763, Q27268853 |
|---|---|
| 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 |
| Deep Smiles | CC=O)cnccnc6C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CNCCN1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 136.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(3-methylpyrazin-2-yl)ethanone |
| 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 | C7H8N2O |
| Scaffold Graph Node Bond Level | c1cnccn1 |
| Inchi Key | QUNOTZOHYZZWKQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| State | Liquid |
| Synonyms | 1-(3-Methyl-2-pyrazinyl)ethanone, 1-(3-Methylpyrazinyl)-ethanone, 1-(3-Methylpyrazinyl)ethan-1-one, 1-(3-Methylpyrazinyl)ethanone, 9ci, 1-[3-Methyl-2-pyrazinyl]-1-ethanone, 2-Methyl-3-acetylpyrazine, 3-Acetyl-2-methylpyrazine, Methyl (3-methylpyrazinyl) ketone, 8ci, Pyrazine, 2-acetyl-3-methyl, Pyrazine, 3-acetyl-2-methyl, 2-acetyl-3-methylpyrazine |
| Esol Class | Very soluble |
| Functional Groups | cC(C)=O, cnc |
| Compound Name | 2-Acetyl-3-methylpyrazine |
| Kingdom | Organic compounds |
| Exact Mass | 136.064 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 136.064 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 136.15 |
| 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/C7H8N2O/c1-5-7(6(2)10)9-4-3-8-5/h3-4H,1-2H3 |
| Smiles | CC1=NC=CN=C1C(=O)C |
| 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 | 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