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Acetylurea
CAS: 591-07-1 | C3H6N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
591-07-1
Molecular Formula:
C3H6N2O2
Molecular Weight:
102.09299999999999 g/mol
Names and Synonyms:
Acetylurea
Acetamide, N-(aminocarbonyl)-
Urea, acetyl-
N-(Aminocarbonyl)acetamide
Acetylurea
Acetylcarbamide
Monoacetylurea
1-Acetylurea
N-Acetylurea
Acetic acid, ureide
NSC 2766
Identifiers:
SMILES:
CC(O)=NC(=N)O
InChI:
InChI=1S/C3H6N2O2/c1-2(6)5-3(4)7/h1H3,(H3,4,5,6,7)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 102.09299999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 102.042927432 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 76.67 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.45557 | RDKit |
| molecular_mass | 102.09 g/mol | Legacy Database |
| cas-canonical-smile | O=C(N)NC(=O)C None | Legacy Database |
| cas-inchi | InChI=1S/C3H6N2O2/c1-2(6)5-3(4)7/h1H3,(H3,4,5,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=GKRZNOGGALENQJ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 218 °C None | Legacy Database |
| cas-name | Acetylurea None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 26.093299999999996 | RDKit |
