5-Ethyl-2-methylpyridine
PubChem CID: 7728
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| Compound Synonyms | 5-Ethyl-2-methylpyridine, 104-90-5, 5-Ethyl-2-picoline, Aldehydine, 2-METHYL-5-ETHYLPYRIDINE, Pyridine, 5-ethyl-2-methyl-, Aldehydkollidin, Aldehydecollidine, 2-Picoline, 5-ethyl-, 5-Ethyl-2-methyl-pyridine, 2,5-Aldehydine, 3-Ethyl-6-methylpyridine, 6-Methyl-3-ethylpyridine, Collidine, aldehydecollidine, 5-Ethyl-alpha-picoline, FEMA No. 3546, HSDB 5137, UNII-WG205CGK3Y, 5-Ethyl-2-methyl pyridine, NSC 1984, EINECS 203-250-0, UN2300, 5-Ethyl-a-picoline, BRN 0109269, Methyl ethyl pyridine, DTXSID7021861, AI3-19225, NSC-1984, 5-Ethyl-.alpha.-picoline, WG205CGK3Y, DTXCID901861, FEMA 3546, EC 203-250-0, 5-ETHYL-2-PICOLINE [MI], 5-20-06-00086 (Beilstein Handbook Reference), ETHYL-2-METHYLPYRIDINE, 5-, MFCD00006344, UN 2300, 2-METHYL-5-ETHYLPYRIDINE [HSDB], 5-ETHYL-2-METHYLPYRIDINE [FHFI], 5-Ethyl-2-methylpyridine, >=96%, aldehyde-collidine, MEP (VAN), 5-?Ethyl-?2-?methylpyridine(5-Ethyl-2-picoline), 5-ETHYL-2-METHYLPYRIDINE (2-METHYL-5-PYRINE), 5-ETHYL-2-METHYLPYRIDINE {2-METHYL-5-PYRINE}, 2-Methyl-5-ethyl pyridine, 5Ethyl2picoline, 2,5Aldehydine, 5Ethylalphapicoline, 2Picoline, 5ethyl, 3Ethyl6methylpyridine, 5Ethyl2methylpyridine, 6Methyl3ethylpyridine, Pyridine, 5ethyl2methyl, PICOLINE, ETHYL-, 5-Ethyl-2-methylpyridine (5-Ethyl-2-picoline), pyridine, 5-ethyl-2-methyl, SCHEMBL24448, WLN: T6NJ B1 E2, pyridine, 3-ethyl-6-methyl-, 2-Methyl-5-ethylpyridine MEP, CHEMBL227181, DTXCID30285141, NSC1984, CHEBI:179423, Tox21_303710, AKOS000120418, AC-5961, FE23106, NCGC00357258-01, CAS-104-90-5, DB-002462, E0142, NS00019931, 2-Methyl-5-ethylpyridine, 5-Ethyl-2-picoline, EN300-20453, 5-Ethyl-2-methylpyridine(5-Ethyl-2-picoline), D88165, 2-Methyl-5-ethylpyridine [UN2300] [Poison], AC-907/25014214, Q27292618, F0001-0092, 5-Ethyl-2-methylpyridine, Lonza quality, >=96.0% (GC), 203-250-0, 897-629-3 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 12.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Pyridine alkaloids |
| Deep Smiles | CCccccnc6))C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Pyridines and derivatives |
| Description | Present in dry red beans, cocoa, tea and whisky. Flavouring agent. 5-Ethyl-2-methylpyridine is found in many foods, some of which are tea, pulses, cocoa and cocoa products, and peppermint. |
| Scaffold Graph Node Level | C1CCNCC1 |
| Classyfire Subclass | Methylpyridines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 80.6 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-ethyl-2-methylpyridine |
| Class | Pyridines and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.0 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Methylpyridines |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H11N |
| Scaffold Graph Node Bond Level | c1ccncc1 |
| Inchi Key | NTSLROIKFLNUIJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| State | Liquid |
| Synonyms | 5-Ethyl-&alpha, -picoline, 5-Ethyl-a-picoline, 5-Ethyl-alpha-picoline, Aldehydecollidine, FEMA 3546, 2-Methyl-5-ethylpyridine, 5-ethyl-2-methylpyridine |
| Substituent Name | Methylpyridine, Heteroaromatic compound, Azacycle, Hydrocarbon derivative, Organonitrogen compound, Aromatic heteromonocyclic compound |
| Esol Class | Soluble |
| Functional Groups | cnc |
| Compound Name | 5-Ethyl-2-methylpyridine |
| Kingdom | Organic compounds |
| Exact Mass | 121.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 121.089 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 121.18 |
| 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/C8H11N/c1-3-8-5-4-7(2)9-6-8/h4-6H,3H2,1-2H3 |
| Smiles | CCC1=CN=C(C=C1)C |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Methylpyridines |
| Np Classifier Superclass | Nicotinic acid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Piper Nigrum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699369