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Nitroguanidine
CAS: 556-88-7 | CH4N4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
556-88-7
Molecular Formula:
CH4N4O2
Molecular Weight:
104.06899999999999 g/mol
Names and Synonyms:
Nitroguanidine
Lovex D 380
NSC 41036
2-Nitroguanidine
NQ
Picrite
N1-Nitroguanidine
1-Nitroguanidine
N′′-Nitroguanidine
Picrite (propellant)
β-Nitroguanidine
α-Nitroguanidine
Nitroguanidine
N-Nitroguanidine
Guanidine, nitro-
Guanidine, N-nitro-
Identifiers:
SMILES:
N=C(N)N[N+](=O)[O-]
InChI:
InChI=1S/CH4N4O2/c2-1(3)4-5(6)7/h(H4,2,3,4)
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 |
|---|
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 104.07 g/mol | Legacy Database |
| density | 0.91 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Nitroguanidine None | Legacy Database |
| cas-canonical-smile | O=N(=O)NC(=N)N None | Legacy Database |
| cas-density | 0.91 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/CH4N4O2/c2-1(3)4-5(6)7/h(H4,2,3,4) None | Legacy Database |
| cas-inchi-key | InChIKey=IDCPFAYURAQKDZ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 239 °C None | Legacy Database |
| cas-name | Nitroguanidine None | Legacy Database |
| wikipedia-name | Nitroguanidine None | Legacy Database |
| LogP | -1.3388299999999997 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 104.06899999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 104.033425368 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 | 3 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 | 105.04000000000002 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 22.044200000000007 | RDKit |
