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 | C1CC2N(C1C3=C(O2)C=CC4=CC=CC=C43)NC5=C(C=C(C=C5)[N+](=O)[O-])[N+](=O)[O-] |
|---|---|
| IUPAC Name | N-(2,4-dinitrophenyl)-12-oxa-16-azatetracyclo[11.2.1.02,11.03,8]hexadeca-2(11),3,5,7,9-pentaen-16-amine |
| InChIKey | UFSNMHRUVAYRIG-UHFFFAOYSA-N |
| INCHI | 1S/C20H16N4O5/c25-23(26)13-6-7-15(17(11-13)24(27)28)21-22-16-8-10-19(22)29-18-9-5-12-3-1-2-4-14(12)20(16)18/h1-7,9,11,16,19,21H,8,10H2 |
| Molecular Weight | 392.400 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Benzoxazines |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzoxazines |
| Alternative Parents | Naphthalenes Nitrobenzenes Phenylhydrazines Nitroaromatic compounds Pyrrolidines Alkylhydrazines Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Organic salts Organic zwitterions Organooxygen compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Benzoxazine - Naphthalene - Nitrobenzene - Nitroaromatic compound - Phenylhydrazine - Monocyclic benzene moiety - Benzenoid - Pyrrolidine - C-nitro compound - Organic nitro compound - Alkylhydrazine - Organic oxoazanium - Oxacycle - Azacycle - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Organic zwitterion - Hydrazine derivative - Organopnictogen compound - Organic oxide - Organic salt - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzoxazines. These are organic compounds containing a benzene fused to an oxazine ring (a six-membered aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom). |
| External Descriptors | Not available |
| Molecular Weight | 392.400 g/mol |
|---|---|
| XLogP3 | 5.500 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 2 |
| Exact Mass | 392.112 Da |
| Monoisotopic Mass | 392.112 Da |
| Topological Polar Surface Area | 116.000 Ų |
| Heavy Atom Count | 29 |
| Formal Charge | 0 |
| Complexity | 652.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
![N-(2,4-dinitrophenyl)-2-oxa-16-azatetracyclo[11.2.1.0~3,12~.0~6,11~]hexadeca-3(12),4,6(11),7,9-pentaen-16-amine , CAS No.22794-77-0](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)