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Molecule
5,6-Dimethylbenzimidazole
CAS: 582-60-5 · C9H10N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 582-60-5
- Molecular Formula
- C9H10N2
- Molecular Mass
- 146.19 g/mol
Identifiers
CAS Registry Number
582-60-5
SMILES
Cc1cc2nc[nH]c2cc1C
InChI Key
LJUQGASMPRMWIW-UHFFFAOYSA-N
InChI
InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11)
Names and Synonyms
- 5,6-Dimethylbenzimidazole Systematic Name
- 1H-Benzimidazole, 5,6-dimethyl- Synonym
- Benzimidazole, 5,6-dimethyl- Synonym
- 5,6-Dimethyl-1H-benzimidazole Synonym
- Dimedazol Synonym
- Dimedazole Synonym
- Dimesol Synonym
- 5,6-Dimethylbenzimidazole Synonym
- Dimezol Synonym
- NSC 68316 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.19 g/mol | CAS Common Chemistry |
| 146.19299999999998 g/mol | RDKit | |
| 146.193 g/mol | RDKit | |
| 147.201 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/5,6-Dimethylbenzimidazole | CAS Common Chemistry |
| Canonical SMILES | N1=CNC=2C=C(C(=CC12)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=LJUQGASMPRMWIW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 205.5 °C | CAS Common Chemistry |
| Name | 5,6-Dimethylbenzimidazole | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 28.68 Ų | RDKit |
| LogP | 2.17974 | RDKit |
| 2.1797 | RDKit | |
| Molar Refractivity | 45.567700000000016 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| Exact Mass | 146.08439832 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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20
0 ppm
| 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 = 146.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10N2.
