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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 Mass:
130.11 g/mol
Names and Synonyms:
4,5-Dihydro-N-Nitro-1H-Imidazol-2-Amine
1H-Imidazol-2-amine, 4,5-dihydro-N-nitro-
Imidazolidine, 2-(nitroimino)-
4,5-Dihydro-N-nitro-1H-imidazol-2-amine
2-Nitroaminoimidazoline
2-(Nitroamino)-2-imidazoline
2-Nitramino-2-imidazoline
2-Nitriminoimidazolidine
2-(Nitroimino)imidazolidine
NSC 25961
NSC 65424
NSC 91792
2-Nitroiminoimidazole
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)
Key Properties
Melting Point
220-221 °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 | 130.11 g/mol | CAS Common Chemistry |
| 130.10700000000003 g/mol | RDKit | |
| 130.049075432 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)NC1=NCCN1 | CAS Common Chemistry |
| InChI | InChI=1S/C3H6N4O2/c8-7(9)6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=DJZWNSRUEJSEEB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 220-221 °C (decomp) | CAS Common Chemistry |
| Name | 4,5-Dihydro-N-nitro-1H-imidazol-2-amine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 79.56 Ų | RDKit |
| LogP | -1.2731000000000003 | RDKit |
| Molar Refractivity | 30.434799999999996 | RDKit |
