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Molecule
2-Amino-5-Nitrobenzimidazole
CAS: 6232-92-4 · C7H6N4O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6232-92-4
- Molecular Formula
- C7H6N4O2
- Molecular Mass
- 178.15 g/mol
Identifiers
CAS Registry Number
6232-92-4
SMILES
N=c1[nH]c2ccc([N+](=O)[O-])cc2[nH]1
InChI Key
HSEDDANFWUMVCY-UHFFFAOYSA-N
InChI
InChI=1S/C7H6N4O2/c8-7-9-5-2-1-4(11(12)13)3-6(5)10-7/h1-3H,(H3,8,9,10)
Names and Synonyms
- 2-Amino-5-Nitrobenzimidazole Synonym
- 1H-Benzimidazol-2-amine, 6-nitro- Synonym
- Benzimidazole, 2-amino-5-nitro- Synonym
- 1H-Benzimidazol-2-amine, 5-nitro- Synonym
- Benzimidazole, 2-amino-5(or 6)-nitro- Synonym
- 6-Nitro-1H-benzimidazol-2-amine Synonym
- 2-Amino-5-nitrobenzimidazole Synonym
- 5-Nitro-2-benzimidazolamine Synonym
- NSC 287065 Synonym
- 2-Amino-6-nitrobenzimidazole Synonym
- 5-Nitro-1H-benzimidazol-2-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.15 g/mol | CAS Common Chemistry |
| 178.151 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=CC=2N=C(N)NC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6N4O2/c8-7-9-5-2-1-4(11(12)13)3-6(5)10-7/h1-3H,(H3,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=HSEDDANFWUMVCY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 222-223 °C (decomp) | CAS Common Chemistry |
| Name | 2-Amino-5-nitrobenzimidazole | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 98.57 Ų | RDKit |
| LogP | 0.88367 | RDKit |
| 0.8837 | RDKit | |
| Molar Refractivity | 45.158500000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 178.049075432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 178.15 g/mol. Edit any field — others recompute live.
