| Canonical Smiles | CCOC(=O)C(C#N)N |
|---|---|
| IUPAC Name | ethyl 2-amino-2-cyanoacetate |
| InChIKey | JYGRVMQGWVVHJE-UHFFFAOYSA-N |
| INCHI | 1S/C5H8N2O2/c1-2-9-5(8)4(7)3-6/h4H,2,7H2,1H3 |
| Isomeric SMILES | CCOC(=O)C(C#N)N |
| Molecular Weight | 128.12 |
| Reaxy-Rn | 878436 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=878436&ln= |
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 | Carboxylic acid esters Alpha-aminonitriles Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Alpha-amino acid ester - Alpha-aminonitrile - Carboxylic acid ester - Nitrile - Carbonitrile - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Carbonyl group - Amine - Aliphatic acyclic 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 | 128.130 g/mol |
|---|---|
| XLogP3 | -0.400 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 3 |
| Exact Mass | 128.059 Da |
| Monoisotopic Mass | 128.059 Da |
| Topological Polar Surface Area | 76.100 Ų |
| Heavy Atom Count | 9 |
| Formal Charge | 0 |
| Complexity | 146.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
