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Molecule
Ethylurea
CAS: 625-52-5 · C3H8N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 625-52-5
- Molecular Formula
- C3H8N2O
- Molecular Mass
- 88.11 g/mol
Identifiers
CAS Registry Number
625-52-5
SMILES
CCNC(=N)O
InChI Key
RYECOJGRJDOGPP-UHFFFAOYSA-N
InChI
InChI=1S/C3H8N2O/c1-2-5-3(4)6/h2H2,1H3,(H3,4,5,6)
Names and Synonyms
- Ethylurea Synonym
- Urea, N-ethyl- Synonym
- Urea, ethyl- Synonym
- N-Ethylurea Synonym
- Ethylurea Synonym
- 1-Ethylurea Synonym
- NSC 53556 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 88.11 g/mol | CAS Common Chemistry |
| 88.10999999999999 g/mol | RDKit | |
| Canonical SMILES | O=C(N)NCC | CAS Common Chemistry |
| InChI | InChI=1S/C3H8N2O/c1-2-5-3(4)6/h2H2,1H3,(H3,4,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=RYECOJGRJDOGPP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 92.5 °C | CAS Common Chemistry |
| Name | Ethylurea | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 56.11 Ų | RDKit |
| LogP | 0.08867000000000008 | RDKit |
| 0.0887 | RDKit | |
| Molar Refractivity | 24.032199999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 88.063662876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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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 = 88.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H8N2O.
