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Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | COC(=O)C1=CC(=C(C=C1)C(=O)OC)NC(=O)CCl |
|---|---|
| IUPAC Name | dimethyl 2-[(2-chloroacetyl)amino]benzene-1,4-dicarboxylate |
| InChIKey | MCJXWDAWSRTYBH-UHFFFAOYSA-N |
| INCHI | 1S/C12H12ClNO5/c1-18-11(16)7-3-4-8(12(17)19-2)9(5-7)14-10(15)6-13/h3-5H,6H2,1-2H3,(H,14,15) |
| Isomeric SMILES | COC(=O)C1=CC(=C(C=C1)C(=O)OC)NC(=O)CCl |
| PubChem CID | 2068113 |
| Molecular Weight | 285.68 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Acylaminobenzoic acid and derivatives |
| Alternative Parents | p-Phthalate esters P-phthalic acid and derivatives Benzoic acid esters Anilides Benzoyl derivatives N-arylamides Dicarboxylic acids and derivatives Vinylogous amides Methyl esters Chloroacetamides Secondary carboxylic acid amides Hydrocarbon derivatives Carbonyl compounds Organic oxides Organochlorides Organopnictogen compounds Alkyl chlorides |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Para-phthalic acid ester - Phthalate ester - Acylaminobenzoic acid or derivatives - Para_phthalic_acid - Benzoate ester - Anilide - Benzoyl - N-arylamide - Dicarboxylic acid or derivatives - Chloroacetamide - Vinylogous amide - Methyl ester - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Carboxylic acid derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Alkyl halide - Organopnictogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Alkyl chloride - Organic nitrogen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated. |
| External Descriptors | Not available |
| Molecular Weight | 285.680 g/mol |
|---|---|
| XLogP3 | 2.000 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 6 |
| Exact Mass | 285.04 Da |
| Monoisotopic Mass | 285.04 Da |
| Topological Polar Surface Area | 81.700 Ų |
| Heavy Atom Count | 19 |
| Formal Charge | 0 |
| Complexity | 360.000 |
| 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 |
![Dimethyl 2-[(chloroacetyl)amino]terephthalate - CAS No(325763-68-6) by Aladdin Scientific](https://www.aladdinsci.com/media/catalog/product/cache/207e23213cf636ccdef205098cf3c8a3/D/1/D169576.png)