| Canonical Smiles | CC1=NOC(=C1C(=O)N)N |
|---|---|
| IUPAC Name | 5-amino-3-methyl-1,2-oxazole-4-carboxamide |
| InChIKey | KDSCHAHLJUDMHT-UHFFFAOYSA-N |
| INCHI | 1S/C5H7N3O2/c1-2-3(4(6)9)5(7)10-8-2/h7H2,1H3,(H2,6,9) |
| Isomeric SMILES | CC1=NOC(=C1C(=O)N)N |
| PubChem CID | 2763950 |
| Molecular Weight | 141.13 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Azoles |
| Subclass | Isoxazoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Isoxazoles |
| Alternative Parents | Vinylogous amides Heteroaromatic compounds Primary carboxylic acid amides Amino acids and derivatives Oxacyclic compounds Azacyclic compounds Primary amines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Isoxazole - Vinylogous amide - Heteroaromatic compound - Amino acid or derivatives - Carboxamide group - Primary carboxylic acid amide - Oxacycle - Azacycle - Carboxylic acid derivative - Organic oxygen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Organopnictogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as isoxazoles. These are heterocyclic organic compounds containing an isoxazole moiety, with a structure characterized by a five-member aromatic ring with one oxygen atom and one nitrogen atom at ring positions 1 and 2, respectively. |
| External Descriptors | Not available |
| Melt Point(°C) | 196-200° |
|---|---|
| Molecular Weight | 141.130 g/mol |
| XLogP3 | -0.200 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 1 |
| Exact Mass | 141.054 Da |
| Monoisotopic Mass | 141.054 Da |
| Topological Polar Surface Area | 95.100 Ų |
| Heavy Atom Count | 10 |
| Formal Charge | 0 |
| Complexity | 150.000 |
| 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 |
