2-Acetyl-1-furfurylpyrrole
PubChem CID: 20560368
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| Compound Synonyms | 2-Acetyl-1-furfurylpyrrole, 13678-73-4, 1-Furfuryl-2-acetylpyrrole, EJ443MI6K2, UNII-EJ443MI6K2, Ketone, 1-furfurylpyrrol-2-yl methyl, 1-[1-(FURAN-2-YLMETHYL)PYRROL-2-YL]ETHANONE, DTXSID201019787, Ethanone, 1-(1-(2-furanylmethyl)-1H-pyrrol-2-yl)-, Ethanone, 1-1-(2-furanylmethyl)-1H-pyrrol-2-yl-, 1-Furfuryl-2-acetyl-pyrrole, N-Furfuryl-2-acetylpyrrol, 2-acetyl-1-furfuryl pyrrole, SCHEMBL11332213, DTXCID601477680, NS00120284 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 35.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCCC2)C1 |
| Deep Smiles | CC=O)ccccn5Ccccco5 |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1COC(CN2CCCC2)C1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 217.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[1-(furan-2-ylmethyl)pyrrol-2-yl]ethanone |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H11NO2 |
| Scaffold Graph Node Bond Level | c1coc(Cn2cccc2)c1 |
| Inchi Key | AYCBWOMKZDMMQR-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 1-furfuryl-2-acetyl-pyrrole, pyrrole, 1-furfuryl-2-acetyl |
| Esol Class | Soluble |
| Functional Groups | cC(C)=O, cn(c)C, coc |
| Compound Name | 2-Acetyl-1-furfurylpyrrole |
| Exact Mass | 189.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 189.079 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 189.21 |
| 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/C11H11NO2/c1-9(13)11-5-2-6-12(11)8-10-4-3-7-14-10/h2-7H,8H2,1H3 |
| Smiles | CC(=O)C1=CC=CN1CC2=CC=CO2 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279