| Canonical Smiles | CCOC(=O)CN1C=C(N=C1)C#N |
|---|---|
| IUPAC Name | ethyl 2-(4-cyanoimidazol-1-yl)acetate |
| InChIKey | RICHBBLPKXJZLP-UHFFFAOYSA-N |
| INCHI | 1S/C8H9N3O2/c1-2-13-8(12)5-11-4-7(3-9)10-6-11/h4,6H,2,5H2,1H3 |
| Isomeric SMILES | CCOC(=O)CN1C=C(N=C1)C#N |
| PubChem CID | 68753735 |
| Molecular Weight | 179.17 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Intermediate Tree Nodes | Amino acids and derivatives - Alpha amino acids and derivatives |
| Direct Parent | Alpha amino acid esters |
| Alternative Parents | Imidazolyl carboxylic acids and derivatives N-substituted imidazoles Heteroaromatic compounds Carboxylic acid esters Nitriles Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Alpha-amino acid ester - Imidazolyl carboxylic acid derivative - N-substituted imidazole - Heteroaromatic compound - Imidazole - Azole - Carboxylic acid ester - Azacycle - Organoheterocyclic compound - Nitrile - Carbonitrile - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. |
| External Descriptors | Not available |
| Molecular Weight | 179.180 g/mol |
|---|---|
| XLogP3 | 0.500 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 4 |
| Exact Mass | 179.069 Da |
| Monoisotopic Mass | 179.069 Da |
| Topological Polar Surface Area | 67.900 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 233.000 |
| 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 |
