1-Acetyl-1,4-dihydropyridine
PubChem CID: 556800
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| Compound Synonyms | 1-Acetyl-1,4-dihydropyridine, 67402-83-9, 1-(4H-pyridin-1-yl)ethanone, Pyridine, 1-acetyl-1,4-dihydro-, 1-(1,4-dihydropyridin-1-yl)ethan-1-one, 4(H)-Pyridine, N-acetyl-, SCHEMBL11492907, DTXSID60339525, 1-Acetyl-1,4-dihydropyridine #, YPZBIQKYSOYOGV-UHFFFAOYSA-N |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | CC=O)NC=CCC=C6 |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Pyridines and derivatives |
| Scaffold Graph Node Level | C1CCNCC1 |
| Classyfire Subclass | Hydropyridines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 158.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(4H-pyridin-1-yl)ethanone |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H9NO |
| Scaffold Graph Node Bond Level | C1=CNC=CC1 |
| Inchi Key | YPZBIQKYSOYOGV-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 1-acetyl-1,4-dihydropyridine |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)N1C=CCC=C1 |
| Compound Name | 1-Acetyl-1,4-dihydropyridine |
| Exact Mass | 123.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 123.068 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 123.15 |
| 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/C7H9NO/c1-7(9)8-5-3-2-4-6-8/h3-6H,2H2,1H3 |
| Smiles | CC(=O)N1C=CCC=C1 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Zanthoxylum Armatum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2019.1630015