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Molecule
2-(2′-Pyridyl)Benzimidazole
CAS: 1137-68-4 · C12H9N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1137-68-4
- Molecular Formula
- C12H9N3
- Molecular Mass
- 195.23 g/mol
Identifiers
CAS Registry Number
1137-68-4
SMILES
c1ccc(-c2nc3ccccc3[nH]2)nc1
InChI Key
YNFBMDWHEHETJW-UHFFFAOYSA-N
InChI
InChI=1S/C12H9N3/c1-2-6-10-9(5-1)14-12(15-10)11-7-3-4-8-13-11/h1-8H,(H,14,15)
Names and Synonyms
- 2-(2′-Pyridyl)Benzimidazole Systematic Name
- 1H-Benzimidazole, 2-(2-pyridinyl)- Synonym
- Benzimidazole, 2-(2-pyridyl)- Synonym
- 2-(2-Pyridinyl)-1H-benzimidazole Synonym
- 2-(2-Pyridyl)benzimidazole Synonym
- G 581 Synonym
- 2-(2′-Pyrido)benzimidazole Synonym
- 2-(Pyridin-2-yl)benzimidazole Synonym
- 2-(2′-Pyridyl)benzimidazole Synonym
- 2-(2-Pyridyl)-1H-benzimidazole Synonym
- NSC 110942 Synonym
- NSC 32814 Synonym
- 2-(Pyridin-2-yl)-1H-benzo[d]imidazole Synonym
- 2,6-Bis(2-benzimidazol-2-yl)pyridine Synonym
- 2-(Pyridin-2-yl)-1H-1,3-benzodiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.23 g/mol | CAS Common Chemistry |
| 195.225 g/mol | RDKit | |
| Canonical SMILES | N=1C=CC=CC1C2=NC=3C=CC=CC3N2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H9N3/c1-2-6-10-9(5-1)14-12(15-10)11-7-3-4-8-13-11/h1-8H,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=YNFBMDWHEHETJW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 220-221 °C | CAS Common Chemistry |
| Name | 2-(2′-Pyridyl)benzimidazole | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 41.57 Ų | RDKit |
| LogP | 2.6248999999999993 | RDKit |
| 2.6249 | RDKit | |
| Molar Refractivity | 59.324700000000014 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 195.079647288 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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20
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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.
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MW = 195.23 g/mol. Edit any field — others recompute live.
