| Pubchem Sid | 504757957 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504757957 |
| Canonical Smiles | CCOC(=O)C(=CN)C(=O)OCC |
| IUPAC Name | diethyl 2-(aminomethylidene)propanedioate |
| InChIKey | WDTWMEZMHUEZKH-UHFFFAOYSA-N |
| INCHI | 1S/C8H13NO4/c1-3-12-7(10)6(5-9)8(11)13-4-2/h5H,3-4,9H2,1-2H3 |
| Isomeric SMILES | CCOC(=O)C(=CN)C(=O)OCC |
| Molecular Weight | 187.2 |
| Reaxy-Rn | 1708651 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1708651&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Dicarboxylic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Dicarboxylic acids and derivatives |
| Alternative Parents | Vinylogous amides Enoate esters Amino acids and derivatives Enamines Allylamines Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Dicarboxylic acid or derivatives - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Vinylogous amide - Amino acid or derivatives - Carboxylic acid ester - Enamine - Allylamine - Organic oxide - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Amine - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. |
| External Descriptors | Not available |
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 F2224274 | Certificate of Analysis | Apr 02, 2025 | D352148 |
| F2224275 | Certificate of Analysis | Apr 02, 2025 | D352148 |
| F2224276 | Certificate of Analysis | Apr 02, 2025 | D352148 |
| F2224277 | Certificate of Analysis | Apr 02, 2025 | D352148 |
| Boil Point(°C) | 114℃ |
|---|---|
| Melt Point(°C) | 60-65℃ |
| Molecular Weight | 187.190 g/mol |
| XLogP3 | 1.000 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 6 |
| Exact Mass | 187.084 Da |
| Monoisotopic Mass | 187.084 Da |
| Topological Polar Surface Area | 78.600 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 202.000 |
| 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 |
