Back to Search
Molecule
Nitroimidazole
CAS: 3034-38-6 · C3H3N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3034-38-6
- Molecular Formula
- C3H3N3O2
- Molecular Mass
- 113.08 g/mol
Identifiers
CAS Registry Number
3034-38-6
SMILES
O=[N+]([O-])c1cnc[nH]1
InChI Key
VYDWQPKRHOGLPA-UHFFFAOYSA-N
InChI
InChI=1S/C3H3N3O2/c7-6(8)3-1-4-2-5-3/h1-2H,(H,4,5)
Names and Synonyms
- Nitroimidazole Synonym
- 1H-Imidazole, 5-nitro- Synonym
- Imidazole, 4-nitro- Synonym
- 1H-Imidazole, 4-nitro- Synonym
- Imidazole, 4(or 5)-nitro- Synonym
- 5-Nitro-1H-imidazole Synonym
- 4-Nitroimidazole Synonym
- 5-Nitroimidazole Synonym
- 4(5)-Nitroimidazole Synonym
- 1H-5-Nitroimidazole Synonym
- 1H-4-Nitroimidazole Synonym
- NSC 50359 Synonym
- 4-Nitro-1H-imidazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 113.08 g/mol | CAS Common Chemistry |
| 113.076 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Nitroimidazole | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CN=CN1 | CAS Common Chemistry |
| InChI | InChI=1S/C3H3N3O2/c7-6(8)3-1-4-2-5-3/h1-2H,(H,4,5) | CAS Common Chemistry |
| InChI Key | InChIKey=VYDWQPKRHOGLPA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 303 °C (decomp) | CAS Common Chemistry |
| Name | 5-Nitroimidazole | CAS Common Chemistry |
| Nitroimidazole | CAS Common Chemistry | |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 71.82 Ų | RDKit |
| LogP | 0.31789999999999985 | RDKit |
| 0.3179 | RDKit | |
| Molar Refractivity | 25.242099999999997 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 113.022526336 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 113.08 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H3N3O2.
