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Molecule
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
Identifiers
CAS Registry Number
598-50-5
SMILES
CNC(=N)O
InChI Key
XGEGHDBEHXKFPX-UHFFFAOYSA-N
InChI
InChI=1S/C2H6N2O/c1-4-2(3)5/h1H3,(H3,3,4,5)
Names and Synonyms
- Methylurea Synonym
- Urea, N-methyl- Synonym
- Urea, methyl- Synonym
- N-Methylurea Synonym
- Methylurea Synonym
- 1-Methylurea Synonym
- Monomethylurea Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| InChI | InChI=1S/C2H6N2O/c1-4-2(3)5/h1H3,(H3,3,4,5) | CAS Common Chemistry |
| Molecular Mass | 74.08 g/mol | CAS Common Chemistry |
| 74.083 g/mol | RDKit | |
| Canonical SMILES | O=C(N)NC | 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 |
| -0.3014 | RDKit | |
| -0.28 | chempirical lib | |
| Molar Refractivity | 19.415200000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 74.048012812 g/mol | RDKit |
| Density | 4 x 10-5 g/cm3 @ 25.00 °C | CAS Common Chemistry |
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
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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 = 74.08 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C2H6N2O.
