| CAS Number | 524729-53-1 |
| Catalog Number | AG01C7NT(AGN-PC-0CS4RS) |
| Chemical Name | Ethyl 3-cyano-3-methyl-2-oxopropanoate |
| IUPAC Name | ethyl 3-cyano-2-oxobutanoate |
| InChI | InChI=1S/C7H9NO3/c1-3-11-7(10)6(9)5(2)4-8/h5H,3H2,1-2H3 |
| InChI Key | DOHIIYWAVNJMJZ-UHFFFAOYSA-N |
| MDL Number | MFCD24690027 |
| Molecular Formula | C7H9NO3 |
| Molecular Weight | 155.1513 |
| SMILES | O=C(OCC)C(C(C#N)C)=O |
| Synonyms | ethyl 3-cyano-3-methyl-2-oxopropanoate,
524729-53-1,
SCHEMBL4039984,
DOHIIYWAVNJMJZ-UHFFFAOYSA-N,
3-cyano-3-methyl-2-oxopropanoic acid ethyl ester,
ethyl 3-cyano-2-oxobutanoate,
|
| Complexity | 213 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 155.058g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 155.153g/mol |
| Monoisotopic Mass | 155.058g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 67.2A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number