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Molecule
2,5-Dimethylindole
CAS: 1196-79-8 · C10H11N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1196-79-8
- Molecular Formula
- C10H11N
- Molecular Mass
- 145.21 g/mol
Identifiers
CAS Registry Number
1196-79-8
SMILES
Cc1ccc2[nH]c(C)cc2c1
InChI Key
ZFLFWZRPMDXJCW-UHFFFAOYSA-N
InChI
InChI=1S/C10H11N/c1-7-3-4-10-9(5-7)6-8(2)11-10/h3-6,11H,1-2H3
Names and Synonyms
- 2,5-Dimethylindole Systematic Name
- 1H-Indole, 2,5-dimethyl- Synonym
- Indole, 2,5-dimethyl- Synonym
- 2,5-Dimethyl-1H-indole Synonym
- 2,5-Dimethylindole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 145.21 g/mol | CAS Common Chemistry |
| 145.205 g/mol | RDKit | |
| 146.213 g/mol | chempirical lib | |
| Canonical SMILES | C1=CC=2NC(=CC2C=C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H11N/c1-7-3-4-10-9(5-7)6-8(2)11-10/h3-6,11H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZFLFWZRPMDXJCW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 115.3 °C | CAS Common Chemistry |
| Name | 2,5-Dimethylindole | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 15.79 Ų | RDKit |
| LogP | 2.784740000000001 | RDKit |
| 2.7847 | RDKit | |
| Molar Refractivity | 47.77270000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 145.089149352 g/mol | RDKit |
| Boiling Point | 105 °C @ 0.3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 145.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H11N.
