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N-Methyl-N′-Nitroguanidine
CAS: 4245-76-5 | C2H6N4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4245-76-5
Molecular Formula:
C2H6N4O2
Molecular Mass:
118.10 g/mol
Names and Synonyms:
N-Methyl-N′-Nitroguanidine
Guanidine, N-methyl-N′-nitro-
Guanidine, 1-methyl-2-nitro-
N-Methyl-N′-nitroguanidine
1-Methyl-3-nitroguanidine
NSC 11887
MNG
2-Methyl-1-nitroguanidine
Identifiers:
SMILES:
CNC(=N)N[N+](=O)[O-]
InChI:
InChI=1S/C2H6N4O2/c1-4-2(3)5-6(7)8/h1H3,(H3,3,4,5)
Key Properties
Melting Point
160-161 °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 | 118.10 g/mol | CAS Common Chemistry |
| 118.09599999999999 g/mol | RDKit | |
| 118.049075432 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)NC(=N)NC | CAS Common Chemistry |
| InChI | InChI=1S/C2H6N4O2/c1-4-2(3)5-6(7)8/h1H3,(H3,3,4,5) | CAS Common Chemistry |
| InChI Key | InChIKey=XCXKNNGWSDYMMS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 160-161 °C | CAS Common Chemistry |
| Name | N-Methyl-N′-nitroguanidine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 91.05000000000001 Ų | RDKit |
| LogP | -1.07813 | RDKit |
| Molar Refractivity | 26.916500000000003 | RDKit |
