≥97% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C,Desiccated Ships Wet ice 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 | CC(=O)NC1=CC2=C(C=C1[N+](=O)[O-])OCCCO2 |
|---|---|
| IUPAC Name | N-(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide |
| InChIKey | DYQUOBYQMFRMHM-UHFFFAOYSA-N |
| INCHI | 1S/C11H12N2O5/c1-7(14)12-8-5-10-11(6-9(8)13(15)16)18-4-2-3-17-10/h5-6H,2-4H2,1H3,(H,12,14) |
| Isomeric SMILES | CC(=O)NC1=CC2=C(C=C1[N+](=O)[O-])OCCCO2 |
| Molecular Weight | 252.223 |
| Reaxy-Rn | 13390760 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13390760&ln= |
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 | Organic nitrogen compounds |
| Class | Organonitrogen compounds |
| Subclass | N-arylamides |
| Intermediate Tree Nodes | Not available |
| Direct Parent | N-acetylarylamines |
| Alternative Parents | Nitroaromatic compounds Alkyl aryl ethers Benzenoids Acetamides Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Organopnictogen compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | N-acetylarylamine - Nitroaromatic compound - Alkyl aryl ether - Benzenoid - Acetamide - Carboxamide group - C-nitro compound - Secondary carboxylic acid amide - Organic nitro compound - Carboxylic acid derivative - Ether - Organic oxoazanium - Oxacycle - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Organooxygen compound - Hydrocarbon derivative - Organic zwitterion - Organopnictogen compound - Organic oxygen compound - Organic oxide - Organic salt - Carbonyl group - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as n-acetylarylamines. These are acetamides where one or more amide hydrogens is substituted by an aryl group. |
| External Descriptors | Not available |
| Molecular Weight | 252.220 g/mol |
|---|---|
| XLogP3 | 1.600 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 1 |
| Exact Mass | 252.075 Da |
| Monoisotopic Mass | 252.075 Da |
| Topological Polar Surface Area | 93.400 Ų |
| Heavy Atom Count | 18 |
| Formal Charge | 0 |
| Complexity | 330.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
