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N-Nitroso-N-Methylurea
CAS: 684-93-5 | C2H5N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
684-93-5
Molecular Formula:
C2H5N3O2
Molecular Weight:
103.08099999999999 g/mol
Names and Synonyms:
N-Nitroso-N-Methylurea
NMH
NMU
NMM
Nitrosomethylurea
MNU
N-Nitroso-N-methylcarbamide
NSC 23909
1-Nitroso-1-methylurea
1-Methyl-1-nitrosourea
Methylnitrosourea
N-Nitroso-N-methylurea
N-Methyl-N-nitrosourea
Urea, 1-methyl-1-nitroso-
Urea, N-methyl-N-nitroso-
Identifiers:
SMILES:
CN(N=O)C(=N)O
InChI:
InChI=1S/C2H5N3O2/c1-5(4-7)2(3)6/h1H3,(H2,3,6)
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 | 103.08099999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 103.0381764 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 76.75 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.09236999999999995 | RDKit |
| molecular_mass | 103.08 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/N-Nitroso-N-methylurea None | Legacy Database |
| cas-canonical-smile | O=NN(C(=O)N)C None | Legacy Database |
| cas-inchi | InChI=1S/C2H5N3O2/c1-5(4-7)2(3)6/h1H3,(H2,3,6) None | Legacy Database |
| cas-inchi-key | InChIKey=ZRKWMRDKSOPRRS-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 124 °C (decomp) None | Legacy Database |
| cas-name | N-Methyl-N-nitrosourea None | Legacy Database |
| wikipedia-name | N-Nitroso-N-methylurea None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 23.913499999999996 | RDKit |
