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Molecule
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
Identifiers
CAS Registry Number
5465-96-3
SMILES
O=[N+]([O-])NC1=NCCN1
InChI Key
DJZWNSRUEJSEEB-UHFFFAOYSA-N
InChI
InChI=1S/C3H6N4O2/c8-7(9)6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)
Names and Synonyms
- 4,5-Dihydro-N-Nitro-1H-Imidazol-2-Amine Systematic Name
- 1H-Imidazol-2-amine, 4,5-dihydro-N-nitro- Synonym
- Imidazolidine, 2-(nitroimino)- Synonym
- 4,5-Dihydro-N-nitro-1H-imidazol-2-amine Synonym
- 2-Nitroaminoimidazoline Synonym
- 2-(Nitroamino)-2-imidazoline Synonym
- 2-Nitramino-2-imidazoline Synonym
- 2-Nitriminoimidazolidine Synonym
- 2-(Nitroimino)imidazolidine Synonym
- NSC 25961 Synonym
- NSC 65424 Synonym
- NSC 91792 Synonym
- 2-Nitroiminoimidazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 130.11 g/mol | CAS Common Chemistry |
| 130.10700000000003 g/mol | RDKit | |
| 130.107 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 |
| 74.72 Ų | chempirical lib | |
| LogP | -1.2731000000000003 | RDKit |
| -1.2731 | RDKit | |
| -1.39 | chempirical lib | |
| Molar Refractivity | 30.434799999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 130.049075432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 130.11 g/mol. Edit any field — others recompute live.
