| Canonical Smiles | C1COCCN1C2=CC(=C(C=C2)[N+](=O)[O-])C(=O)N |
|---|---|
| IUPAC Name | 5-morpholin-4-yl-2-nitrobenzamide |
| InChIKey | GRAJYPRJHNYASS-UHFFFAOYSA-N |
| INCHI | 1S/C11H13N3O4/c12-11(15)9-7-8(1-2-10(9)14(16)17)13-3-5-18-6-4-13/h1-2,7H,3-6H2,(H2,12,15) |
| Isomeric SMILES | C1COCCN1C2=CC(=C(C=C2)[N+](=O)[O-])C(=O)N |
| Molecular Weight | 251.24 |
| Reaxy-Rn | 8777086 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8777086&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Oxazinanes |
| Subclass | Morpholines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylmorpholines |
| Alternative Parents | Aminobenzamides Benzamides Nitrobenzenes Aniline and substituted anilines Benzoyl derivatives Dialkylarylamines Nitroaromatic compounds Amino acids and derivatives Primary carboxylic acid amides Oxacyclic compounds Azacyclic compounds Dialkyl ethers Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organic oxides Organic zwitterions Organopnictogen compounds |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Phenylmorpholine - Aminobenzamide - Aminobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Nitrobenzene - Nitroaromatic compound - Benzoyl - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Monocyclic benzene moiety - Benzenoid - Amino acid or derivatives - Carboxamide group - C-nitro compound - Organic nitro compound - Primary carboxylic acid amide - Tertiary amine - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxoazanium - Azacycle - Oxacycle - Ether - Dialkyl ether - Carboxylic acid derivative - Organic oxygen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organopnictogen compound - Organic zwitterion - Organooxygen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylmorpholines. These are aromatic compounds containing a morpholine ring and a benzene ring linked to each other through a CC or a CN bond. |
| External Descriptors | Not available |
| Melt Point(°C) | 280-282 |
|---|---|
| Molecular Weight | 251.240 g/mol |
| XLogP3 | 0.600 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 2 |
| Exact Mass | 251.091 Da |
| Monoisotopic Mass | 251.091 Da |
| Topological Polar Surface Area | 101.000 Ų |
| Heavy Atom Count | 18 |
| Formal Charge | 0 |
| Complexity | 325.000 |
| 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 |
