1-(5-chloro-1H-pyrrol-2-yl)ethanone
PubChem CID: 21972762
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 1-(5-chloro-1H-pyrrol-2-yl)ethanone, 80311-19-9, 1-(5-chloro-1H-pyrrol-2-yl)ethan-1-one, 2-acetyl-5-chloropyrrole, SCHEMBL4676785 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 32.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Np Classifier Class | Pyrrole alkaloids |
| Deep Smiles | CC=O)cccc[nH]5)Cl |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCNC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 126.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(5-chloro-1H-pyrrol-2-yl)ethanone |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H6ClNO |
| Scaffold Graph Node Bond Level | c1cc[nH]c1 |
| Inchi Key | IFULTHBJBKOHFB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 2-acetyl-5-chloropyrrole |
| Esol Class | Soluble |
| Functional Groups | cC(C)=O, cCl, c[nH]c |
| Compound Name | 1-(5-chloro-1H-pyrrol-2-yl)ethanone |
| Exact Mass | 143.014 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 143.014 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 143.57 |
| 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/C6H6ClNO/c1-4(9)5-2-3-6(7)8-5/h2-3,8H,1H3 |
| Smiles | CC(=O)C1=CC=C(N1)Cl |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Proline alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Momordica Dioica (Plant) Rel Props:Reference:ISBN:9788172361792