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Molecule
7-Methyl-2-Propyl-1H-Benzimidazole-5-Carboxylic Acid
CAS: 152628-03-0 · C12H14N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 152628-03-0
- Molecular Formula
- C12H14N2O2
- Molecular Mass
- 218.26 g/mol
Identifiers
CAS Registry Number
152628-03-0
SMILES
CCCc1nc2cc(C(=O)O)cc(C)c2[nH]1
InChI Key
XWAJTVCEILFDGU-UHFFFAOYSA-N
InChI
InChI=1S/C12H14N2O2/c1-3-4-10-13-9-6-8(12(15)16)5-7(2)11(9)14-10/h5-6H,3-4H2,1-2H3,(H,13,14)(H,15,16)
Names and Synonyms
- 7-Methyl-2-Propyl-1H-Benzimidazole-5-Carboxylic Acid Synonym
- 1H-Benzimidazole-5-carboxylic acid, 7-methyl-2-propyl- Synonym
- 7-Methyl-2-propyl-1H-benzimidazole-5-carboxylic acid Synonym
- 4-Methyl-2-propyl-6-benzimidazolecarboxylic acid Synonym
- 2-Propyl-4-methylbenzimidazol-6-carboxylic acid Synonym
- 4-Methyl-2-propyl-1H-benzimidazole-6-carboxylic acid Synonym
- 7-Methyl-2-propyl-3H-benzimidazole-5-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.26 g/mol | CAS Common Chemistry |
| 218.256 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=C2NC(=NC2=C(C1)C)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H14N2O2/c1-3-4-10-13-9-6-8(12(15)16)5-7(2)11(9)14-10/h5-6H,3-4H2,1-2H3,(H,13,14)(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=XWAJTVCEILFDGU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 295-297 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 7-Methyl-2-propyl-1H-benzimidazole-5-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 65.97999999999999 Ų | RDKit |
| 65.98 Ų | RDKit | |
| 61.69 Ų | chempirical lib | |
| LogP | 2.5220200000000004 | RDKit |
| 2.522 | RDKit | |
| Molar Refractivity | 61.78500000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 218.105527688 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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
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MW = 218.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H14N2O2.
