for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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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 | C1=CC(=CC(=C1)[N+](=O)[O-])C2C(=C(C(=O)N2CCCN3C=CN=C3)O)C(=O)C4=CC=CS4 |
|---|---|
| IUPAC Name | 4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(3-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one |
| InChIKey | ZZASQPHQPMLBOX-UHFFFAOYSA-N |
| INCHI | 1S/C21H18N4O5S/c26-19(16-6-2-11-31-16)17-18(14-4-1-5-15(12-14)25(29)30)24(21(28)20(17)27)9-3-8-23-10-7-22-13-23/h1-2,4-7,10-13,18,27H,3,8-9H2 |
| Molecular Weight | 438.500 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Pyrrolines |
| Subclass | Phenylpyrrolines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpyrrolines |
| Alternative Parents | Nitrobenzenes Pyrroline carboxylic acids and derivatives Aryl ketones Nitroaromatic compounds N-substituted imidazoles Vinylogous acids Thiophenes Tertiary carboxylic acid amides Pyrroles Heteroaromatic compounds Lactams Organic oxoazanium compounds Propargyl-type 1,3-dipolar organic compounds Enols Azacyclic compounds Organic zwitterions Organonitrogen compounds Hydrocarbon derivatives Organopnictogen compounds Organic oxides |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | 2-phenylpyrroline - Nitrobenzene - Nitroaromatic compound - Pyrroline carboxylic acid or derivatives - Aryl ketone - Monocyclic benzene moiety - N-substituted imidazole - Benzenoid - Azole - Imidazole - Pyrrole - Tertiary carboxylic acid amide - Thiophene - Heteroaromatic compound - Vinylogous acid - Organic nitro compound - Carboxamide group - Ketone - Lactam - C-nitro compound - Enol - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Organic oxoazanium - Hydrocarbon derivative - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Organic zwitterion - Organonitrogen compound - Organooxygen compound - Organic oxide - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylpyrrolines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrroline ring through a CC or CN bond. |
| External Descriptors | Not available |
| Molecular Weight | 438.500 g/mol |
|---|---|
| XLogP3 | 2.900 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 7 |
| Exact Mass | 438.1 Da |
| Monoisotopic Mass | 438.1 Da |
| Topological Polar Surface Area | 149.000 Ų |
| Heavy Atom Count | 31 |
| Formal Charge | 0 |
| Complexity | 755.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
