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Molecule
2,5,6-Trimethylbenzimidazole
CAS: 3363-56-2 · C10H12N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3363-56-2
- Molecular Formula
- C10H12N2
- Molecular Mass
- 160.22 g/mol
Identifiers
CAS Registry Number
3363-56-2
SMILES
Cc1nc2cc(C)c(C)cc2[nH]1
InChI Key
AFNRMRFWCAJQGP-UHFFFAOYSA-N
InChI
InChI=1S/C10H12N2/c1-6-4-9-10(5-7(6)2)12-8(3)11-9/h4-5H,1-3H3,(H,11,12)
Names and Synonyms
- 2,5,6-Trimethylbenzimidazole Synonym
- 1H-Benzimidazole, 2,5,6-trimethyl- Synonym
- Benzimidazole, 2,5,6-trimethyl- Synonym
- 2,5,6-Trimethyl-1H-benzimidazole Synonym
- 2,5,6-Trimethylbenzimidazole Synonym
- NSC 401569 Synonym
- 2,5,6-Trimethyl-1H-benzoimidazole Synonym
- 2,5,6-Trimethyl-1H-1,3-benzodiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.22 g/mol | CAS Common Chemistry |
| Canonical SMILES | N=1C=2C=C(C(=CC2NC1C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H12N2/c1-6-4-9-10(5-7(6)2)12-8(3)11-9/h4-5H,1-3H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=AFNRMRFWCAJQGP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 233-234 °C @ Solvent: Water, Ethanol | CAS Common Chemistry |
| Name | 2,5,6-Trimethylbenzimidazole | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.4881600000000006 | RDKit |
| 2.4882 | RDKit | |
| Molar Refractivity | 50.30470000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 160.100048384 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 = 160.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12N2.
