| Canonical Smiles | C1=C(C=C(C2=C1NC(=S)O2)[N+](=O)[O-])Cl |
|---|---|
| IUPAC Name | 5-chloro-7-nitro-3H-1,3-benzoxazole-2-thione |
| InChIKey | MNXNEWOKLZIMFI-UHFFFAOYSA-N |
| INCHI | 1S/C7H3ClN2O3S/c8-3-1-4-6(13-7(14)9-4)5(2-3)10(11)12/h1-2H,(H,9,14) |
| Molecular Weight | 230.63 |
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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 Organosulfur compounds Organic salts Organic oxides Organochlorides Hydrocarbon derivatives Organonitrogen compounds Organooxygen compounds Organopnictogen compounds Organic cations |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Benzoxazole - Nitroaromatic compound - Aryl chloride - Aryl halide - Benzenoid - Azole - Heteroaromatic compound - Oxazole - C-nitro compound - Organic nitro compound - Organic oxoazanium - Oxacycle - Azacycle - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organic cation - 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 | 230.630 g/mol |
|---|---|
| XLogP3 | 2.200 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 0 |
| Exact Mass | 229.955 Da |
| Monoisotopic Mass | 229.955 Da |
| Topological Polar Surface Area | 99.200 Ų |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 283.000 |
| 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 |
