3-Acetyl-6-methylpyridine
PubChem CID: 95292
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| Compound Synonyms | 5-Acetyl-2-methylpyridine, 36357-38-7, 3-Acetyl-6-Methylpyridine, 1-(6-methylpyridin-3-yl)ethanone, 2-Methyl-5-acetylpyridine, Ethanone, 1-(6-methyl-3-pyridinyl)-, 1-(6-Methylpyridin-3-yl)ethan-1-one, 5-Acetyl-2-picoline, 1-(6-Methyl-3-pyridyl)-1-ethanone, 1-(6-Methyl-pyridin-3-yl)-ethanone, 0H4J36GB7B, 1-(6-Methyl-3-pyridinyl)ethanone, EINECS 252-995-8, MFCD00128113, NSC 27972, NSC-27972, DTXSID5067970, KETONE, METHYL 6-METHYL-3-PYRIDYL, 1-(6-methyl-3-pyridyl)ethanone, UNII-0H4J36GB7B, NSC27972, 5-acetyl-2-methyl pyridine, 2-Methyl-5-acetyl-pyridine, Pyridine, 5-acetyl-2-methyl, SCHEMBL575041, DTXCID8039162, 1-(6-methylpyrid-3-yl)ethanone, BCP26797, CS-B0461, 1-(6-methylpyridin-3-yl) ethanone, 1-(6-methylpyridin-3-yl)-ethanone, 1-(6-Methyl-3-pyridinyl)ethanone #, AKOS009423404, AB03568, AC-5980, FA09705, SB36841, SY063969, TS-01742, DB-009932, NS00030025, EN300-49471, Q27236777, 5-Acetyl-2-picoline, 1-(6-Methyl-3-pyridinyl)-ethanone, 3-Acetyl-6-methylpyridine, 1-(6-methylpyridin-3-yl)ethanone, 2-Methyl-5-acetylpyridine |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 30.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Pyridine alkaloids |
| Deep Smiles | Ccccccn6))C=O)C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Organooxygen compounds |
| Description | 5-acetyl-2-methylpyridine is a member of the class of compounds known as aryl alkyl ketones. Aryl alkyl ketones are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. 5-acetyl-2-methylpyridine is soluble (in water) and an extremely weak acidic compound (based on its pKa). 5-acetyl-2-methylpyridine can be found in sweet orange, which makes 5-acetyl-2-methylpyridine a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | C1CCNCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 133.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(6-methylpyridin-3-yl)ethanone |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H9NO |
| Scaffold Graph Node Bond Level | c1ccncc1 |
| Inchi Key | PVRYOKQFLBSILA-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 1-(6-Methyl-3-pyridinyl)ethanone, 1-(6-Methyl-3-pyridyl)-1-ethanone, Pyridine, 5-acetyl-2-methyl, 5-acetyl-2-methylpyridine |
| Esol Class | Very soluble |
| Functional Groups | cC(C)=O, cnc |
| Compound Name | 3-Acetyl-6-methylpyridine |
| Exact Mass | 135.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 135.068 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 135.16 |
| 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 |
| Inchi | InChI=1S/C8H9NO/c1-6-3-4-8(5-9-6)7(2)10/h3-5H,1-2H3 |
| Smiles | CC1=NC=C(C=C1)C(=O)C |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Nicotinic acid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Paradisi (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10662601 - 2. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10662601 - 3. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all