Methyl 5-ethenylpyridine-3-carboxylate
PubChem CID: 595990
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| Compound Synonyms | methyl 5-ethenylpyridine-3-carboxylate, 38940-67-9, 3-Pyridinecarboxylic acid, 5-ethenyl-, methyl ester, 5-Vinyl-3-pyridinecarboxylic acid methyl ester, 5-Vinylnicotinic acid methyl ester, DTXSID701337873, Methyl 5-vinylnicotinate, Methyl 5-ethenylnicotinate, Methyl 5-vinylnicotinate #, 3-Carbomethoxy-5-vinylpyridine, SCHEMBL20094434, UAVVZJIMFHIEJV-UHFFFAOYSA-N, DTXCID701768232, NBA94067, 5-Vinyl-nicotinic acid methyl ester, DA-32279, A1-16977, 3-PYRIDINECARBOXYLIC ACID, 5-ETHENYL-METHYLESTER, 968-149-2 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 39.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Pyridine alkaloids |
| Deep Smiles | COC=O)cccC=C))cnc6 |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Pyridines and derivatives |
| Scaffold Graph Node Level | C1CCNCC1 |
| Classyfire Subclass | Pyridinecarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 179.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 5-ethenylpyridine-3-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H9NO2 |
| Scaffold Graph Node Bond Level | c1ccncc1 |
| Inchi Key | UAVVZJIMFHIEJV-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 3-pyridinecarboxylic acid,5-ethenyl-,methyl ester |
| Esol Class | Very soluble |
| Functional Groups | cC(=O)OC, cC=C, cnc |
| Compound Name | Methyl 5-ethenylpyridine-3-carboxylate |
| Exact Mass | 163.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 163.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 163.17 |
| 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/C9H9NO2/c1-3-7-4-8(6-10-5-7)9(11)12-2/h3-6H,1H2,2H3 |
| Smiles | COC(=O)C1=CN=CC(=C1)C=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 Osmanthus Fragrans (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644128