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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 Mass:
74.08 g/mol
Names and Synonyms:
Methylurea
Urea, N-methyl-
Urea, methyl-
N-Methylurea
Methylurea
1-Methylurea
Monomethylurea
Identifiers:
SMILES:
CNC(=N)O
InChI:
InChI=1S/C2H6N2O/c1-4-2(3)5/h1H3,(H3,3,4,5)
Key Properties
Melting Point
103 °C
CAS Common Chemistry
Density
4 x 10-5 g/cm3 @ Temp: 25.00 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 74.08 g/mol | CAS Common Chemistry |
| 74.083 g/mol | RDKit | |
| 74.048012812 g/mol | RDKit | |
| Canonical SMILES | O=C(N)NC | CAS Common Chemistry |
| Density | 4 x 10-5 g/cm3 @ Temp: 25.00 °C | CAS Common Chemistry |
| InChI | InChI=1S/C2H6N2O/c1-4-2(3)5/h1H3,(H3,3,4,5) | CAS Common Chemistry |
| InChI Key | InChIKey=XGEGHDBEHXKFPX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 103 °C | CAS Common Chemistry |
| Name | Methylurea | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 56.11 Ų | RDKit |
| LogP | -0.30143000000000014 | RDKit |
| Molar Refractivity | 19.415200000000002 | RDKit |
