for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Normal Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CCOC(=O)C(=CC1=CC(=CC=C1)[N+](=O)[O-])C#N |
|---|---|
| IUPAC Name | ethyl 2-cyano-3-(3-nitrophenyl)prop-2-enoate |
| InChIKey | BUEJQBJZGAURKT-UHFFFAOYSA-N |
| INCHI | 1S/C12H10N2O4/c1-2-18-12(15)10(8-13)6-9-4-3-5-11(7-9)14(16)17/h3-7H,2H2,1H3 |
| Isomeric SMILES | CCOC(=O)C(=CC1=CC(=CC=C1)[N+](=O)[O-])C#N |
| Molecular Weight | 246.224 |
| Reaxy-Rn | 2132938 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2132938&ln= |
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 | Cinnamic acids and derivatives |
| Subclass | Cinnamic acid esters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Cinnamic acid esters |
| Alternative Parents | Nitrobenzenes Nitroaromatic compounds Fatty acid esters Enoate esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Nitriles Monocarboxylic acids and derivatives Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic cations |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Cinnamic acid ester - Nitrobenzene - Nitroaromatic compound - Fatty acid ester - Monocyclic benzene moiety - Benzenoid - Fatty acyl - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxoazanium - Nitrile - Carbonitrile - Organic nitrogen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Cyanide - Organic oxygen compound - Organic cation - 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 | 246.220 g/mol |
|---|---|
| XLogP3 | 2.200 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 4 |
| Exact Mass | 246.064 Da |
| Monoisotopic Mass | 246.064 Da |
| Topological Polar Surface Area | 95.900 Ų |
| Heavy Atom Count | 18 |
| Formal Charge | 0 |
| Complexity | 402.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 1 |
| The total count of all stereochemical bonds | 1 |
| Covalently-Bonded Unit Count | 1 |
