≥95% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships 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 | C1CCN(CC1)C(=O)C(=C(C2=CC=CC=C2[N+](=O)[O-])Cl)NC(=O)C3=CC=CC=C3 |
|---|---|
| IUPAC Name | N-[(Z)-1-chloro-1-(2-nitrophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide |
| InChIKey | HKYNVJXJYRVKTL-HNENSFHCSA-N |
| INCHI | 1S/C21H20ClN3O4/c22-18(16-11-5-6-12-17(16)25(28)29)19(21(27)24-13-7-2-8-14-24)23-20(26)15-9-3-1-4-10-15/h1,3-6,9-12H,2,7-8,13-14H2,(H,23,26)/b19-18- |
| Isomeric SMILES | C1CCN(CC1)C(=O)/C(=C(\C2=CC=CC=C2[N+](=O)[O-])/Cl)/NC(=O)C3=CC=CC=C3 |
| PubChem CID | 91933728 |
| Molecular Weight | 413.9 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Benzamides |
| Direct Parent | Hippuric acids and derivatives |
| Alternative Parents | N-acyl-alpha amino acids and derivatives Alpha amino acid amides Cinnamic acids and derivatives Nitrobenzenes N-acylpiperidines Benzoyl derivatives Nitroaromatic compounds Vinylogous halides Tertiary carboxylic acid amides Secondary carboxylic acid amides Vinyl chlorides Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Chloroalkenes Organic oxoazanium compounds Hydrocarbon derivatives Organic oxides Organic salts Carbonyl compounds Organic zwitterions Organochlorides Organonitrogen compounds |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Hippuric acid or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Cinnamic acid or derivatives - Alpha-amino acid or derivatives - N-acyl-piperidine - Nitrobenzene - Nitroaromatic compound - Benzoyl - Piperidine - Tertiary carboxylic acid amide - Vinylogous halide - Carboxamide group - Organic nitro compound - C-nitro compound - Secondary carboxylic acid amide - Organic 1,3-dipolar compound - Carboxylic acid derivative - Azacycle - Propargyl-type 1,3-dipolar organic compound - Chloroalkene - Allyl-type 1,3-dipolar organic compound - Haloalkene - Organic oxoazanium - Organoheterocyclic compound - Vinyl chloride - Vinyl halide - Organic oxygen compound - Organic salt - Organohalogen compound - Hydrocarbon derivative - Organochloride - Organonitrogen compound - Organooxygen compound - Organic zwitterion - Organic nitrogen compound - Organic oxide - Carbonyl group - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as hippuric acids and derivatives. These are compounds containing a hippuric acid or a derivative, with a structure characterized the presence of a benzoyl group linked to the N-terminal of a glycine. |
| External Descriptors | Not available |
| Molecular Weight | 413.900 g/mol |
|---|---|
| XLogP3 | 3.900 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 4 |
| Exact Mass | 413.114 Da |
| Monoisotopic Mass | 413.114 Da |
| Topological Polar Surface Area | 95.200 Ų |
| Heavy Atom Count | 29 |
| Formal Charge | 0 |
| Complexity | 649.000 |
| 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 |
