≥99% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C Ships Ice chest + Ice pads 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 | C1C(C(=O)N(C1=O)OC(=O)CCCCCNC2=C(C=C(C=C2)N=[N+]=[N-])[N+](=O)[O-])S(=O)(=O)O |
|---|---|
| IUPAC Name | 1-[6-(4-azido-2-nitroanilino)hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid |
| InChIKey | UPNUQQDXHCUWSG-UHFFFAOYSA-N |
| INCHI | 1S/C16H18N6O9S/c17-20-19-10-5-6-11(12(8-10)22(26)27)18-7-3-1-2-4-15(24)31-21-14(23)9-13(16(21)25)32(28,29)30/h5-6,8,13,18H,1-4,7,9H2,(H,28,29,30) |
| Isomeric SMILES | C1C(C(=O)N(C1=O)OC(=O)CCCCCNC2=C(C=C(C=C2)N=[N+]=[N-])[N+](=O)[O-])S(=O)(=O)O |
| PubChem CID | 3035866 |
| Molecular Weight | 492.4 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Nitrobenzenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Nitrobenzenes |
| Alternative Parents | Aniline and substituted anilines Nitroaromatic compounds Phenylazides Phenylalkylamines Secondary alkylarylamines Pyrrolidine-2-ones Alkanesulfonic acids Sulfonyls Dicarboximides Organosulfonic acids Lactams Amino acids and derivatives Azo imides Azo compounds Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Organic oxoazanium compounds Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organic salts Organic cations |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Nitrobenzene - Nitroaromatic compound - Phenylazide - Aniline or substituted anilines - Phenylalkylamine - Secondary aliphatic/aromatic amine - 2-pyrrolidone - Pyrrolidone - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Alkanesulfonic acid - Pyrrolidine - Dicarboximide - Azo imide - Amino acid or derivatives - Azo compound - Lactam - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Azacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Secondary amine - Organic salt - Organic oxygen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Carbonyl group - Amine - Hydrocarbon derivative - Organic nitrogen compound - Organic cation - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group. |
| External Descriptors | Not available |
| Molecular Weight | 470.400 g/mol |
|---|---|
| XLogP3 | 2.800 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 12 |
| Rotatable Bond Count | 11 |
| Exact Mass | 470.086 Da |
| Monoisotopic Mass | 470.086 Da |
| Topological Polar Surface Area | 199.000 Ų |
| Heavy Atom Count | 32 |
| Formal Charge | 0 |
| Complexity | 893.000 |
| 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 |
