1-(2-Furyl)propane-1,2-dione
PubChem CID: 74038
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| Compound Synonyms | 1-(2-Furyl)propane-1,2-dione, 1438-92-2, 1-(furan-2-yl)propane-1,2-dione, 1-(2-furyl)-1,2-propanedione, alpha-Furyl methyl diketone, LLT7R6QD5B, 1-(2-Furanyl)-1,2-Propanedione, EINECS 215-875-6, UNII-LLT7R6QD5B, 1,2-Propanedione, 1-(2-furanyl)-, a-Furyl methyl diketone, (2-furyl)-1,2-propanedione, SCHEMBL11538258, DTXSID20162553, CHEBI:173576, 1-(uran-2-yl)propane-1,2-dione, AKOS020762192, 1-(2'-FURYL)PROPANE-1,2-DIONE, 1,2-PROPANEDIONE, 1-(2-FURYL)-, NS00024674, Q27283058 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 47.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Deep Smiles | CC=O)C=O)cccco5 |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Constituent of coffee aroma. alpha-Furyl methyl diketone is found in coffee and coffee products. |
| Scaffold Graph Node Level | C1CCOC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 162.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(furan-2-yl)propane-1,2-dione |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.2 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H6O3 |
| Scaffold Graph Node Bond Level | c1ccoc1 |
| Inchi Key | JXZJRYDTSDCGLO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Synonyms | 1-(2-Furanyl)-1,2-propanedione, 1-(2-furyl)-1,2-propanedione, 1-(2-Furyl)propane-1,2-dione, 1,2-Propanedione, 1-(2-furanyl)-, a-Furyl methyl diketone, Α-furyl methyl diketone, 1-(2-Furyl)-1,2-propanedione, 1-(2-furanyl)-propane-1,2-dione |
| Esol Class | Very soluble |
| Functional Groups | cC(=O)C(C)=O, coc |
| Compound Name | 1-(2-Furyl)propane-1,2-dione |
| Kingdom | Organic compounds |
| Exact Mass | 138.032 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 138.032 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 138.12 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C7H6O3/c1-5(8)7(9)6-3-2-4-10-6/h2-4H,1H3 |
| Smiles | CC(=O)C(=O)C1=CC=CO1 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Aryl ketones |
- 1. Outgoing r'ship
FOUND_INto/from Tamarindus Indica (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279