| Canonical Smiles | C1=CC=C(C=C1)C(=O)OC2=CC(=CC(=C2O)[N+](=O)[O-])Cl |
|---|---|
| IUPAC Name | (5-chloro-2-hydroxy-3-nitrophenyl) benzoate |
| InChIKey | MFUOAENDVOLANZ-UHFFFAOYSA-N |
| INCHI | 1S/C13H8ClNO5/c14-9-6-10(15(18)19)12(16)11(7-9)20-13(17)8-4-2-1-3-5-8/h1-7,16H |
| Isomeric SMILES | C1=CC=C(C=C1)C(=O)OC2=CC(=CC(=C2O)[N+](=O)[O-])Cl |
| PubChem CID | 11022744 |
| Molecular Weight | 293.67 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Phenylpropanoids and polyketides |
| Class | Depsides and depsidones |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Depsides and depsidones |
| Alternative Parents | Phenol esters Benzoic acid esters Nitrophenols Nitrobenzenes Phenoxy compounds P-chlorophenols Benzoyl derivatives Nitroaromatic compounds Chlorobenzenes Aryl chlorides Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organooxygen compounds Hydrocarbon derivatives Organic oxides Organic salts Organochlorides Organonitrogen compounds Organic cations |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Depside backbone - Nitrophenol - Phenol ester - Benzoate ester - Nitrobenzene - Benzoic acid or derivatives - Phenoxy compound - 4-halophenol - 4-chlorophenol - Nitroaromatic compound - Benzoyl - Phenol - Chlorobenzene - Halobenzene - Benzenoid - Aryl halide - Aryl chloride - Monocyclic benzene moiety - C-nitro compound - Carboxylic acid ester - Organic nitro compound - Organic 1,3-dipolar compound - Carboxylic acid derivative - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organic salt - Organooxygen compound - Organonitrogen compound - Organochloride - Hydrocarbon derivative - Organohalogen compound - Organic cation - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone). |
| External Descriptors | Not available |
| Molecular Weight | 293.660 g/mol |
|---|---|
| XLogP3 | 4.000 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 3 |
| Exact Mass | 293.009 Da |
| Monoisotopic Mass | 293.009 Da |
| Topological Polar Surface Area | 92.400 Ų |
| Heavy Atom Count | 20 |
| Formal Charge | 0 |
| Complexity | 366.000 |
| 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 |
