| Canonical Smiles | CCC1=NC2=CC=CC(=C2O1)C(=O)C |
|---|---|
| IUPAC Name | 1-(2-ethyl-1,3-benzoxazol-7-yl)ethanone |
| InChIKey | IBFPEMOLCCKSKX-UHFFFAOYSA-N |
| INCHI | 1S/C11H11NO2/c1-3-10-12-9-6-4-5-8(7(2)13)11(9)14-10/h4-6H,3H2,1-2H3 |
| Isomeric SMILES | CCC1=NC2=CC=CC(=C2O1)C(=O)C |
| PubChem CID | 24213754 |
| Molecular Weight | 189.22 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Benzoxazoles |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzoxazoles |
| Alternative Parents | Acetophenones Aryl alkyl ketones Oxazoles Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Acetophenone - Benzoxazole - Aryl ketone - Aryl alkyl ketone - Benzenoid - Azole - Oxazole - Heteroaromatic compound - Ketone - Azacycle - Oxacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzoxazoles. These are organic compounds containing a benzene fused to an oxazole ring Oxazole is five-membered aromatic ring with a nitrogen and an oxygen atoms at the 1- and 3-position, respectively. |
| External Descriptors | Not available |
| Molecular Weight | 189.210 g/mol |
|---|---|
| XLogP3 | 2.300 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Exact Mass | 189.079 Da |
| Monoisotopic Mass | 189.079 Da |
| Topological Polar Surface Area | 43.100 Ų |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 229.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
