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Molecule
Ethyl 2-(Acetylamino)-2-Cyanoacetate
CAS: 4977-62-2 · C7H10N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4977-62-2
- Molecular Formula
- C7H10N2O3
- Molecular Mass
- 170.17 g/mol
Identifiers
CAS Registry Number
4977-62-2
SMILES
CCOC(=O)C(C#N)N=C(C)O
InChI Key
SLIRLABNGAZSHX-UHFFFAOYSA-N
InChI
InChI=1S/C7H10N2O3/c1-3-12-7(11)6(4-8)9-5(2)10/h6H,3H2,1-2H3,(H,9,10)
Names and Synonyms
- Ethyl 2-(Acetylamino)-2-Cyanoacetate Common Name
- Acetic acid, 2-(acetylamino)-2-cyano-, ethyl ester Synonym
- Glycine, N-acetyl-2-cyano-, ethyl ester Synonym
- Acetic acid, (acetylamino)cyano-, ethyl ester Synonym
- Ethyl 2-(acetylamino)-2-cyanoacetate Synonym
- Ethyl acetamidocyanoacetate Synonym
- Ethyl 2-acetamido-2-cyanoacetate Synonym
- NSC 49313 Synonym
- NSC 8691 Synonym
- 2-(Acetylamino)-2-cyanoacetic acid ethyl ester Synonym
- 2-Acetamido-2-cyanoacetic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.17 g/mol | CAS Common Chemistry |
| 170.168 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 |
| 0.4181 | RDKit | |
| Molar Refractivity | 41.77180000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 170.06914218 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 170.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H10N2O3.
