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Molecule
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 Mass
- 102.09 g/mol
Identifiers
CAS Registry Number
591-07-1
SMILES
CC(O)=NC(=N)O
InChI Key
GKRZNOGGALENQJ-UHFFFAOYSA-N
InChI
InChI=1S/C3H6N2O2/c1-2(6)5-3(4)7/h1H3,(H3,4,5,6,7)
Names and Synonyms
- Acetylurea Synonym
- Acetamide, N-(aminocarbonyl)- Synonym
- Urea, acetyl- Synonym
- N-(Aminocarbonyl)acetamide Synonym
- Acetylurea Synonym
- Acetylcarbamide Synonym
- Monoacetylurea Synonym
- 1-Acetylurea Synonym
- N-Acetylurea Synonym
- Acetic acid, ureide Synonym
- NSC 2766 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 102.09 g/mol | CAS Common Chemistry |
| 102.09299999999999 g/mol | RDKit | |
| 102.093 g/mol | RDKit | |
| Canonical SMILES | O=C(N)NC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H6N2O2/c1-2(6)5-3(4)7/h1H3,(H3,4,5,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=GKRZNOGGALENQJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 218 °C | CAS Common Chemistry |
| Name | Acetylurea | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 76.67 Ų | RDKit |
| LogP | 0.45557 | RDKit |
| 0.4556 | RDKit | |
| Molar Refractivity | 26.093299999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 102.042927432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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 = 102.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H6N2O2.
