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Ethyl 2-(Acetylamino)-2-Cyanoacetate
CAS: 4977-62-2 | C7H10N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4977-62-2
Molecular Formula:
C7H10N2O3
Molecular Mass:
170.17 g/mol
Names and Synonyms:
Ethyl 2-(Acetylamino)-2-Cyanoacetate
Acetic acid, 2-(acetylamino)-2-cyano-, ethyl ester
Glycine, N-acetyl-2-cyano-, ethyl ester
Acetic acid, (acetylamino)cyano-, ethyl ester
Ethyl 2-(acetylamino)-2-cyanoacetate
Ethyl acetamidocyanoacetate
Ethyl 2-acetamido-2-cyanoacetate
NSC 49313
NSC 8691
2-(Acetylamino)-2-cyanoacetic acid ethyl ester
2-Acetamido-2-cyanoacetic acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)C(C#N)N=C(C)O
InChI:
InChI=1S/C7H10N2O3/c1-3-12-7(11)6(4-8)9-5(2)10/h6H,3H2,1-2H3,(H,9,10)
Key Properties
Melting Point
129 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.17 g/mol | CAS Common Chemistry |
| 170.168 g/mol | RDKit | |
| 170.06914218 g/mol | RDKit | |
| Canonical SMILES | N#CC(NC(=O)C)C(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H10N2O3/c1-3-12-7(11)6(4-8)9-5(2)10/h6H,3H2,1-2H3,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=SLIRLABNGAZSHX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 129 °C | CAS Common Chemistry |
| Name | Ethyl 2-(acetylamino)-2-cyanoacetate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 82.68 Ų | RDKit |
| LogP | 0.41807999999999995 | RDKit |
| Molar Refractivity | 41.77180000000001 | RDKit |
