| Sonrisas canónicas | CCOC(=O)CCN1C=C(C(=N1)OC)[N+](=O)[O-] |
|---|---|
| IUPAC Name | ethyl 3-(3-methoxy-4-nitropyrazol-1-yl)propanoate |
| InChIKey | KAJICRPGNPRJSH-UHFFFAOYSA-N |
| INCHI | 1S/C9H13N3O5/c1-3-17-8(13)4-5-11-6-7(12(14)15)9(10-11)16-2/h6H,3-5H2,1-2H3 |
| Isómeros SMILES | CCOC(=O)CCN1C=C(C(=N1)OC)[N+](=O)[O-] |
| PubChem CID | 7017633 |
| Peso molecular | 243.219 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic 1,3-dipolar compounds |
| Clase | Allyl-type 1,3-dipolar organic compounds |
| Subclass | Organic nitro compounds |
| Intermediate Tree Nodes | C-nitro compounds |
| Direct Parent | Nitroaromatic compounds |
| Alternative Parents | Alkyl aryl ethers Pyrazoles Heteroaromatic compounds Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic cations |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Nitroaromatic compound - Alkyl aryl ether - Azole - Pyrazole - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Organoheterocyclic compound - Azacycle - Organonitrogen compound - Carbonyl group - Organic oxygen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organic nitrogen compound - Organic cation - Aromatic heteromonocyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as nitroaromatic compounds. These are c-nitro compounds where the nitro group is C-substituted with an aromatic group. |
| External Descriptors | Not available |
| Peso molecular | 243.220 g/mol |
|---|---|
| XLogP3 | 0.500 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 6 |
| Exact Mass | 243.086 Da |
| Monoisotopic Mass | 243.086 Da |
| Topological Polar Surface Area | 99.200 Ų |
| Heavy Atom Count | 17 |
| Formal Charge | 0 |
| Complexity | 280.000 |
| 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 |
