Back to Search
Methylurea
CAS: 598-50-5 | C2H6N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
598-50-5
Molecular Formula:
C2H6N2O
Molecular Weight:
74.083 g/mol
Names and Synonyms:
Methylurea
Synonym
Urea, N-methyl-
Synonym
Urea, methyl-
Synonym
N-Methylurea
Synonym
Methylurea
Synonym
1-Methylurea
Synonym
Monomethylurea
Synonym
Identifiers:
SMILES:
CNC(=N)O
InChI:
InChI=1S/C2H6N2O/c1-4-2(3)5/h1H3,(H3,3,4,5)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 74.08 g/mol | Legacy Database |
| cas-canonical-smile | O=C(N)NC None | Legacy Database |
| cas-density | 4 x 10-5 g/cm3 @ Temp: 25.00 °C None | Legacy Database |
| cas-inchi | InChI=1S/C2H6N2O/c1-4-2(3)5/h1H3,(H3,3,4,5) None | Legacy Database |
| cas-inchi-key | InChIKey=XGEGHDBEHXKFPX-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 103 °C None | Legacy Database |
| cas-name | Methylurea None | Legacy Database |
| LogP | -0.30143000000000014 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 74.083 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 74.048012812 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 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 | 56.11 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 19.415200000000002 | RDKit |