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Methylnitronitrosoguanidine
CAS: 70-25-7 | C2H5N5O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
70-25-7
Molecular Formula:
C2H5N5O3
Molecular Weight:
147.094 g/mol
Names and Synonyms:
Methylnitronitrosoguanidine
1-Methyl-2-nitro-1-nitrosoguanidine
N-Nitrosoguanidine
N-Methyl-nitroso-N′-nitroguanidine
NTG
1-Methyl-1-nitroso-2-nitroguanidine
Nitrosoguanidine
1-Methyl-1-nitroso-3-nitroguanidine
N-Methyl-N′-nitro-N-nitrosoguanadine
NSC 9369
Methylnitronitrosoguanidine
N-Methyl-N1-nitro-N-nitrosoguanidine
N-Nitroso-N′-nitro-N-methylguanidine
N-Nitroso-N-methylnitroguanidine
MNNG
N-Methyl-N-nitroso-N′-nitroguanidine
1-Nitroso-3-nitro-1-methylguanidine
N-Nitroso-N-methyl-N′-nitroguanidine
1-Methyl-3-nitro-1-nitrosoguanidine
N-Methyl-N′-nitro-N-nitrosoguanidine
Guanidine, 1-methyl-3-nitro-1-nitroso-
Guanidine, N-methyl-N′-nitro-N-nitroso-
Identifiers:
SMILES:
CN(N=O)C(=N)N[N+](=O)[O-]
InChI:
InChI=1S/C2H5N5O3/c1-6(5-8)2(3)4-7(9)10/h1H3,(H2,3,4)
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 |
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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 | 147.094 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 147.03923902 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 5 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 111.69 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.6843299999999999 | RDKit |
| molecular_mass | 147.09 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Methylnitronitrosoguanidine None | Legacy Database |
| cas-canonical-smile | O=NN(C(=N)NN(=O)=O)C None | Legacy Database |
| cas-inchi | InChI=1S/C2H5N5O3/c1-6(5-8)2(3)4-7(9)10/h1H3,(H2,3,4) None | Legacy Database |
| cas-inchi-key | InChIKey=VZUNGTLZRAYYDE-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 118-123.5 °C (decomp) None | Legacy Database |
| cas-name | N-Methyl-N′-nitro-N-nitrosoguanidine None | Legacy Database |
| wikipedia-name | Methylnitronitrosoguanidine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.4148 | RDKit |
