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 | C1CN(CCN1CCN2C(=O)C3C4CC(C3C2=O)C=C4)CC5=CC=C(C=C5)[N+](=O)[O-] |
|---|---|
| IUPAC Name | 4-[2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione |
| InChIKey | NAERQYNXVOZYOS-UHFFFAOYSA-N |
| INCHI | 1S/C22H26N4O4/c27-21-19-16-3-4-17(13-16)20(19)22(28)25(21)12-11-23-7-9-24(10-8-23)14-15-1-5-18(6-2-15)26(29)30/h1-6,16-17,19-20H,7-14H2 |
| Molecular Weight | 410.500 |
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 | Organoheterocyclic compounds |
| Class | Isoindoles and derivatives |
| Subclass | Isoindolines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Isoindolones |
| Alternative Parents | Nitrobenzenes Benzylamines Phenylmethylamines Nitroaromatic compounds Aralkylamines N-alkylpiperazines Pyrrolidine-2-ones N-alkylpyrrolidines N-substituted carboxylic acid imides Dicarboximides Lactams Amino acids and derivatives Trialkylamines Organic oxoazanium compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic zwitterions Organopnictogen compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Isoindolone - Nitrobenzene - Nitroaromatic compound - Benzylamine - Phenylmethylamine - Aralkylamine - N-alkylpiperazine - Monocyclic benzene moiety - 1,4-diazinane - Carboxylic acid imide, n-substituted - Piperazine - Pyrrolidone - 2-pyrrolidone - Benzenoid - N-alkylpyrrolidine - Carboxylic acid imide - Dicarboximide - Pyrrolidine - Tertiary aliphatic amine - Organic nitro compound - Tertiary amine - C-nitro compound - Amino acid or derivatives - Lactam - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Carboxylic acid derivative - Organic oxoazanium - Azacycle - Organic zwitterion - Organic oxide - Hydrocarbon derivative - Organopnictogen compound - Amine - Organonitrogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone. |
| External Descriptors | Not available |
| Molecular Weight | 410.500 g/mol |
|---|---|
| XLogP3 | 1.400 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 5 |
| Exact Mass | 410.195 Da |
| Monoisotopic Mass | 410.195 Da |
| Topological Polar Surface Area | 89.700 Ų |
| Heavy Atom Count | 30 |
| Formal Charge | 0 |
| Complexity | 704.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 4 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
