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| Canonical Smiles | CCOC(=O)C(=CC1=C(C=C(C=C1)Cl)Cl)C#N |
|---|---|
| IUPAC Name | ethyl (E)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enoate |
| InChIKey | HDHAZBAICIKTCX-WEVVVXLNSA-N |
| INCHI | 1S/C12H9Cl2NO2/c1-2-17-12(16)9(7-15)5-8-3-4-10(13)6-11(8)14/h3-6H,2H2,1H3/b9-5+ |
| Isomeric SMILES | CCOC(=O)/C(=C/C1=C(C=C(C=C1)Cl)Cl)/C#N |
| PubChem CID | 768575 |
| Molecular Weight | 270.11 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Phenylpropanoids and polyketides |
| Class | Cinnamic acids and derivatives |
| Subclass | Cinnamic acid esters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Cinnamic acid esters |
| Alternative Parents | Dichlorobenzenes Fatty acid esters Aryl chlorides Enoate esters Nitriles Monocarboxylic acids and derivatives Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Cinnamic acid ester - 1,3-dichlorobenzene - Chlorobenzene - Fatty acid ester - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Fatty acyl - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Carboxylic acid derivative - Nitrile - Carbonitrile - Monocarboxylic acid or derivatives - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organohalogen compound - Organochloride - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid. |
| External Descriptors | Not available |
| Molecular Weight | 270.110 g/mol |
|---|---|
| XLogP3 | 3.000 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Exact Mass | 269.001 Da |
| Monoisotopic Mass | 269.001 Da |
| Topological Polar Surface Area | 50.100 Ų |
| Heavy Atom Count | 17 |
| Formal Charge | 0 |
| Complexity | 359.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 1 |
| Covalently-Bonded Unit Count | 1 |