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Ethyl N-(2-Cyanoacetyl)Carbamate
CAS: 6629-04-5 | C6H8N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6629-04-5
Molecular Formula:
C6H8N2O3
Molecular Mass:
156.14 g/mol
Names and Synonyms:
Ethyl N-(2-Cyanoacetyl)Carbamate
Carbamic acid, N-(2-cyanoacetyl)-, ethyl ester
Carbamic acid, (cyanoacetyl)-, ethyl ester
Ethyl N-(2-cyanoacetyl)carbamate
N-Cyanoacetylurethane
Ethyl cyanoacetylcarbamate
Cyanoacetylurethan
N-Carbethoxy-2-cyanoacetamide
Ethyl N-(cyanoacetyl)carbamate
NSC 59709
Ethyl (2-cyanoacetamido)formate
Identifiers:
SMILES:
CCOC(=O)N=C(O)CC#N
InChI:
InChI=1S/C6H8N2O3/c1-2-11-6(10)8-5(9)3-4-7/h2-3H2,1H3,(H,8,9,10)
Key Properties
Melting Point
167-168 °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 | 156.14 g/mol | CAS Common Chemistry |
| 156.141 g/mol | RDKit | |
| 156.053492116 g/mol | RDKit | |
| Canonical SMILES | N#CCC(=O)NC(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H8N2O3/c1-2-11-6(10)8-5(9)3-4-7/h2-3H2,1H3,(H,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=HSOGVWWWGVFXGF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 167-168 °C | CAS Common Chemistry |
| Name | Ethyl N-(2-cyanoacetyl)carbamate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 82.68 Ų | RDKit |
| LogP | 1.01308 | RDKit |
| Molar Refractivity | 37.315799999999996 | RDKit |
