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N-Nitroso-N-Methylurea
CAS: 684-93-5 | C2H5N3O2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
684-93-5
Molecular Formula:
C2H5N3O2
Molecular Mass:
103.08 g/mol
Names and Synonyms:
N-Nitroso-N-Methylurea
Urea, N-methyl-N-nitroso-
Urea, 1-methyl-1-nitroso-
N-Methyl-N-nitrosourea
N-Nitroso-N-methylurea
Methylnitrosourea
1-Methyl-1-nitrosourea
1-Nitroso-1-methylurea
NSC 23909
N-Nitroso-N-methylcarbamide
MNU
Nitrosomethylurea
NMM
NMU
NMH
Identifiers:
SMILES:
CN(N=O)C(=N)O
InChI:
InChI=1S/C2H5N3O2/c1-5(4-7)2(3)6/h1H3,(H2,3,6)
Key Properties
Melting Point
124 °C (decomp)
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 | 103.08 g/mol | CAS Common Chemistry |
| 103.08099999999999 g/mol | RDKit | |
| 103.0381764 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/N-Nitroso-N-methylurea | CAS Common Chemistry |
| Canonical SMILES | O=NN(C(=O)N)C | CAS Common Chemistry |
| InChI | InChI=1S/C2H5N3O2/c1-5(4-7)2(3)6/h1H3,(H2,3,6) | CAS Common Chemistry |
| InChI Key | InChIKey=ZRKWMRDKSOPRRS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 124 °C (decomp) | CAS Common Chemistry |
| Name | N-Methyl-N-nitrosourea | CAS Common Chemistry |
| N-Nitroso-N-methylurea | CAS Common Chemistry | |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 76.75 Ų | RDKit |
| LogP | 0.09236999999999995 | RDKit |
| Molar Refractivity | 23.913499999999996 | RDKit |
