Back to Search
Molecule
2-Amino-5,6-Dimethylbenzimidazole
CAS: 29096-75-1 · C9H11N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 29096-75-1
- Molecular Formula
- C9H11N3
- Molecular Mass
- 161.21 g/mol
Identifiers
CAS Registry Number
29096-75-1
SMILES
Cc1cc2[nH]c(=N)[nH]c2cc1C
InChI Key
YPFQISHSXCFZMU-UHFFFAOYSA-N
InChI
InChI=1S/C9H11N3/c1-5-3-7-8(4-6(5)2)12-9(10)11-7/h3-4H,1-2H3,(H3,10,11,12)
Names and Synonyms
- 2-Amino-5,6-Dimethylbenzimidazole Systematic Name
- 1H-Benzimidazol-2-amine, 5,6-dimethyl- Synonym
- Benzimidazole, 2-amino-5,6-dimethyl- Synonym
- 5,6-Dimethyl-1H-benzimidazol-2-amine Synonym
- 5,6-Dimethyl-2-aminobenzimidazole Synonym
- 2-Amino-5,6-dimethylbenzimidazole Synonym
- NSC 208659 Synonym
- 5,6-Dimethyl-1H-benzo[d]imidazol-2-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.21 g/mol | CAS Common Chemistry |
| 161.208 g/mol | RDKit | |
| 162.216 g/mol | chempirical lib | |
| Canonical SMILES | N1=C(N)NC=2C=C(C(=CC12)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H11N3/c1-5-3-7-8(4-6(5)2)12-9(10)11-7/h3-4H,1-2H3,(H3,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=YPFQISHSXCFZMU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 195-199 °C | CAS Common Chemistry |
| Name | 2-Amino-5,6-dimethylbenzimidazole | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 55.43 Ų | RDKit |
| LogP | 1.59231 | RDKit |
| 1.5923 | RDKit | |
| Molar Refractivity | 47.97810000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| Exact Mass | 161.095297352 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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 |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 161.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H11N3.
