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1-(4-Nitrophenyl)-1H-Imidazole
CAS: 2301-25-9 | C9H7N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2301-25-9
Molecular Formula:
C9H7N3O2
Molecular Mass:
189.17 g/mol
Names and Synonyms:
1-(4-Nitrophenyl)-1H-Imidazole
1H-Imidazole, 1-(4-nitrophenyl)-
Imidazole, 1-(p-nitrophenyl)-
1-(4-Nitrophenyl)-1H-imidazole
1-(p-Nitrophenyl)imidazole
1-(4-Nitrophenyl)imidazole
4-(Imidazol-1-yl)nitrobenzene
4-(1H-Imidazol-1-yl)-1-nitrobenzene
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(-n2ccnc2)cc1
InChI:
InChI=1S/C9H7N3O2/c13-12(14)9-3-1-8(2-4-9)11-6-5-10-7-11/h1-7H
Key Properties
Melting Point
195-198 °C
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 | 189.17 g/mol | CAS Common Chemistry |
| 189.174 g/mol | RDKit | |
| 189.053826464 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(C=C1)N2C=NC=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H7N3O2/c13-12(14)9-3-1-8(2-4-9)11-6-5-10-7-11/h1-7H | CAS Common Chemistry |
| InChI Key | InChIKey=PUCOOPJLAXJKOO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 195-198 °C | CAS Common Chemistry |
| Name | 1-(4-Nitrophenyl)-1H-imidazole | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 60.96 Ų | RDKit |
| LogP | 1.7805 | RDKit |
| Molar Refractivity | 50.218400000000024 | RDKit |
