2-Methyl-5-phenylpyridine
PubChem CID: 76744
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| Compound Synonyms | 2-Methyl-5-phenylpyridine, 3256-88-0, 2-Picoline, 5-phenyl-, Pyridine, 2-methyl-5-phenyl-, EINECS 221-854-2, 2-Methyl-5-phenyl-pyridine, DTXSID4062937, 5-Phenyl-2-picoline, 5-phenyl-2-methylpyridine, 3-Phenyl-6-methylpyridine, 3-phenyl-6-methyl pyridine, 2-methyl-5-(phenyl)pyridine, SCHEMBL538283, DTXCID7038529, MFCD00129776, AKOS006274914, DB-081300, CS-0195666, NS00029295, E89404, Q63409211, 221-854-2 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 12.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCCCC2)CC1 |
| Np Classifier Class | Pyridine alkaloids |
| Deep Smiles | Ccccccn6))cccccc6 |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Pyridines and derivatives |
| Description | 2-methyl-5-phenylpyridine is a member of the class of compounds known as phenylpyridines. Phenylpyridines are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond. 2-methyl-5-phenylpyridine can be found in sweet orange, which makes 2-methyl-5-phenylpyridine a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | C1CCC(C2CCCNC2)CC1 |
| Classyfire Subclass | Phenylpyridines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 149.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methyl-5-phenylpyridine |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H11N |
| Scaffold Graph Node Bond Level | c1ccc(-c2cccnc2)cc1 |
| Inchi Key | JXNAIOCJWBJGFQ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 2-Methyl-5-phenylpyridine, 2-Picoline, 5-phenyl-, Pyridine, 2-methyl-5-phenyl-, 2-methyl-5-phenyl-pyridine |
| Esol Class | Soluble |
| Functional Groups | cnc |
| Compound Name | 2-Methyl-5-phenylpyridine |
| Exact Mass | 169.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 169.089 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 169.22 |
| 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/C12H11N/c1-10-7-8-12(9-13-10)11-5-3-2-4-6-11/h2-9H,1H3 |
| Smiles | CC1=NC=C(C=C1)C2=CC=CC=C2 |
| 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 Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all