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Molecule
1H-Benzimidazole, 6-Nitro-, Nitrate (1:1)
CAS: 27896-84-0 · C7H6N4O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 27896-84-0
- Molecular Formula
- C7H6N4O5
- Molecular Mass
- 226.15 g/mol
Identifiers
CAS Registry Number
27896-84-0
SMILES
O=[N+]([O-])O.O=[N+]([O-])c1ccc2nc[nH]c2c1
InChI Key
ZUZQXHSOEZUAIS-UHFFFAOYSA-N
InChI
InChI=1S/C7H5N3O2.HNO3/c11-10(12)5-1-2-6-7(3-5)9-4-8-6;2-1(3)4/h1-4H,(H,8,9);(H,2,3,4)
Names and Synonyms
- 1H-Benzimidazole, 6-Nitro-, Nitrate (1:1) Systematic Name
- 1H-Benzimidazole, 6-nitro-, nitrate (1:1) Synonym
- Benzimidazole, 5-nitro-, mononitrate Synonym
- 1H-Benzimidazole, 5-nitro-, mononitrate Synonym
- 6-Nitrobenzimidazole nitrate Synonym
- 5-Nitrobenzimidazole mononitrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.15 g/mol | CAS Common Chemistry |
| 226.14800000000005 g/mol | RDKit | |
| 226.148 g/mol | RDKit | |
| 227.156 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)O.O=N(=O)C=1C=CC=2N=CNC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5N3O2.HNO3/c11-10(12)5-1-2-6-7(3-5)9-4-8-6;2-1(3)4/h1-4H,(H,8,9);(H,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=ZUZQXHSOEZUAIS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 204 °C (decomp) @ Solvent: Water | CAS Common Chemistry |
| Name | 1H-Benzimidazole, 6-nitro-, nitrate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 135.19 Ų | RDKit |
| LogP | 1.1233999999999997 | RDKit |
| 1.1234 | RDKit | |
| Molar Refractivity | 51.52900000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 226.033819292 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 226.15 g/mol. Edit any field — others recompute live.
