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Molecule
Ethyl N-(Aminocarbonyl)Carbamate
CAS: 626-36-8 · C4H8N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 626-36-8
- Molecular Formula
- C4H8N2O3
- Molecular Mass
- 132.12 g/mol
Identifiers
CAS Registry Number
626-36-8
SMILES
CCOC(O)=NC(=N)O
InChI Key
PIHPSKJRLDSJPX-UHFFFAOYSA-N
InChI
InChI=1S/C4H8N2O3/c1-2-9-4(8)6-3(5)7/h2H2,1H3,(H3,5,6,7,8)
Names and Synonyms
- Ethyl N-(Aminocarbonyl)Carbamate Synonym
- Carbamic acid, N-(aminocarbonyl)-, ethyl ester Synonym
- Allophanic acid, ethyl ester Synonym
- Carbamic acid, (aminocarbonyl)-, ethyl ester Synonym
- Ethyl N-(aminocarbonyl)carbamate Synonym
- Ethyl allophanate Synonym
- NSC 119864 Synonym
- NSC 272 Synonym
- Ethyl carbamoylcarbamate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 132.12 g/mol | CAS Common Chemistry |
| 132.119 g/mol | RDKit | |
| Boiling Point | 190-191 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)NC(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C4H8N2O3/c1-2-9-4(8)6-3(5)7/h2H2,1H3,(H3,5,6,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=PIHPSKJRLDSJPX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 196.5 °C | CAS Common Chemistry |
| Name | Ethyl N-(aminocarbonyl)carbamate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 85.9 Ų | RDKit |
| LogP | 0.42966999999999994 | RDKit |
| 0.4297 | RDKit | |
| Molar Refractivity | 32.0453 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 132.053492116 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 132.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H8N2O3.
