| Canonical Smiles | C1=C(C=C(C2=C1N=CO2)[N+](=O)[O-])Cl |
|---|---|
| IUPAC Name | 5-chloro-7-nitro-1,3-benzoxazole |
| InChIKey | KNEAFDRPEPJZOM-UHFFFAOYSA-N |
| INCHI | 1S/C7H3ClN2O3/c8-4-1-5-7(13-3-9-5)6(2-4)10(11)12/h1-3H |
| Molecular Weight | 198.56 |
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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 | Nitroaromatic compounds Aryl chlorides Benzenoids Oxazoles Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Azacyclic compounds Organic oxoazanium compounds Organic oxides Organic salts Hydrocarbon derivatives Organic zwitterions Organochlorides Organonitrogen compounds Organooxygen compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Benzoxazole - Nitroaromatic compound - Aryl chloride - Aryl halide - Benzenoid - Azole - Heteroaromatic compound - Oxazole - C-nitro compound - Organic nitro compound - Oxacycle - Organic oxoazanium - Azacycle - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organic nitrogen compound - Organohalogen compound - Organic oxygen compound - Organic zwitterion - Organic salt - Organic oxide - Hydrocarbon derivative - 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 | 198.560 g/mol |
|---|---|
| XLogP3 | 2.200 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 0 |
| Exact Mass | 197.983 Da |
| Monoisotopic Mass | 197.983 Da |
| Topological Polar Surface Area | 71.900 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 220.000 |
| 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 |
