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4,5-Dihydro-N-Nitro-1H-Imidazol-2-Amine
CAS: 5465-96-3 | C3H6N4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5465-96-3
Molecular Formula:
C3H6N4O2
Molecular Weight:
130.10700000000003 g/mol
Names and Synonyms:
4,5-Dihydro-N-Nitro-1H-Imidazol-2-Amine
2-Nitroiminoimidazole
NSC 91792
NSC 65424
NSC 25961
2-(Nitroimino)imidazolidine
2-Nitriminoimidazolidine
2-Nitramino-2-imidazoline
2-(Nitroamino)-2-imidazoline
2-Nitroaminoimidazoline
4,5-Dihydro-N-nitro-1H-imidazol-2-amine
Imidazolidine, 2-(nitroimino)-
1H-Imidazol-2-amine, 4,5-dihydro-N-nitro-
Identifiers:
SMILES:
O=[N+]([O-])NC1=NCCN1
InChI:
InChI=1S/C3H6N4O2/c8-7(9)6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 130.11 g/mol | Legacy Database |
| cas-canonical-smile | O=N(=O)NC1=NCCN1 None | Legacy Database |
| cas-inchi | InChI=1S/C3H6N4O2/c8-7(9)6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6) None | Legacy Database |
| cas-inchi-key | InChIKey=DJZWNSRUEJSEEB-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 220-221 °C (decomp) None | Legacy Database |
| cas-name | 4,5-Dihydro-N-nitro-1H-imidazol-2-amine None | Legacy Database |
| LogP | -1.2731000000000003 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 130.10700000000003 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 130.049075432 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 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 | 79.56 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.434799999999996 | RDKit |
