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Molecule
1-(4-Nitrophenyl)-1H-Imidazole
CAS: 2301-25-9 · C9H7N3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2301-25-9
- Molecular Formula
- C9H7N3O2
- Molecular Mass
- 189.17 g/mol
Identifiers
CAS Registry Number
2301-25-9
SMILES
O=[N+]([O-])c1ccc(-n2ccnc2)cc1
InChI Key
PUCOOPJLAXJKOO-UHFFFAOYSA-N
InChI
InChI=1S/C9H7N3O2/c13-12(14)9-3-1-8(2-4-9)11-6-5-10-7-11/h1-7H
Names and Synonyms
- 1-(4-Nitrophenyl)-1H-Imidazole Systematic Name
- 1H-Imidazole, 1-(4-nitrophenyl)- Synonym
- Imidazole, 1-(p-nitrophenyl)- Synonym
- 1-(4-Nitrophenyl)-1H-imidazole Synonym
- 1-(p-Nitrophenyl)imidazole Synonym
- 1-(4-Nitrophenyl)imidazole Synonym
- 4-(Imidazol-1-yl)nitrobenzene Synonym
- 4-(1H-Imidazol-1-yl)-1-nitrobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.17 g/mol | CAS Common Chemistry |
| 189.174 g/mol | RDKit | |
| 190.182 g/mol | chempirical lib | |
| 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 |
| 3 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 60.96 Ų | RDKit |
| 62.66 Ų | chempirical lib | |
| LogP | 1.7805 | RDKit |
| Molar Refractivity | 50.218400000000024 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 189.053826464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 189.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H7N3O2.
