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5-Nitrobenzimidazole
CAS: 94-52-0 | C7H5N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
94-52-0
Molecular Formula:
C7H5N3O2
Molecular Mass:
163.14 g/mol
Names and Synonyms:
5-Nitrobenzimidazole
1H-Benzimidazole, 6-nitro-
Benzimidazole, 5-nitro-
1H-Benzimidazole, 5-nitro-
Benzimidazole, 5(or 6)-nitro-
6-Nitro-1H-benzimidazole
5-Nitrobenzimidazole
6-Nitrobenzimidazole
5(6)-Nitrobenzimidazole
NSC 3068
NSC 58858
5-Nitro-1H-benzimidazole
Identifiers:
SMILES:
O=[N+]([O-])c1ccc2nc[nH]c2c1
InChI:
InChI=1S/C7H5N3O2/c11-10(12)5-1-2-6-7(3-5)9-4-8-6/h1-4H,(H,8,9)
Key Properties
Melting Point
203 °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 | 163.14 g/mol | CAS Common Chemistry |
| 163.136 g/mol | RDKit | |
| 163.0381764 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=CC=2N=CNC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5N3O2/c11-10(12)5-1-2-6-7(3-5)9-4-8-6/h1-4H,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=XPAZGLFMMUODDK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 203 °C | CAS Common Chemistry |
| Name | 5-Nitrobenzimidazole | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 71.82 Ų | RDKit |
| LogP | 1.4710999999999999 | RDKit |
| Molar Refractivity | 42.748100000000015 | RDKit |
