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Molecule
Ethyl N-(2-Cyanoacetyl)Carbamate
CAS: 6629-04-5 · C6H8N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6629-04-5
- Molecular Formula
- C6H8N2O3
- Molecular Mass
- 156.14 g/mol
Identifiers
CAS Registry Number
6629-04-5
SMILES
CCOC(=O)N=C(O)CC#N
InChI Key
HSOGVWWWGVFXGF-UHFFFAOYSA-N
InChI
InChI=1S/C6H8N2O3/c1-2-11-6(10)8-5(9)3-4-7/h2-3H2,1H3,(H,8,9,10)
Names and Synonyms
- Ethyl N-(2-Cyanoacetyl)Carbamate Synonym
- Carbamic acid, N-(2-cyanoacetyl)-, ethyl ester Synonym
- Carbamic acid, (cyanoacetyl)-, ethyl ester Synonym
- Ethyl N-(2-cyanoacetyl)carbamate Synonym
- N-Cyanoacetylurethane Synonym
- Ethyl cyanoacetylcarbamate Synonym
- Cyanoacetylurethan Synonym
- N-Carbethoxy-2-cyanoacetamide Synonym
- Ethyl N-(cyanoacetyl)carbamate Synonym
- NSC 59709 Synonym
- Ethyl (2-cyanoacetamido)formate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.14 g/mol | CAS Common Chemistry |
| 156.141 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 |
| 1.0131 | RDKit | |
| Molar Refractivity | 37.315799999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 156.053492116 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 156.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8N2O3.
