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Molecule
1,2-Dimethylindole
CAS: 875-79-6 · C10H11N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 875-79-6
- Molecular Formula
- C10H11N
- Molecular Mass
- 145.20 g/mol
Identifiers
CAS Registry Number
875-79-6
SMILES
Cc1cc2ccccc2n1C
InChI Key
BJMUOUXGBFNLSN-UHFFFAOYSA-N
InChI
InChI=1S/C10H11N/c1-8-7-9-5-3-4-6-10(9)11(8)2/h3-7H,1-2H3
Names and Synonyms
- 1,2-Dimethylindole Systematic Name
- 1H-Indole, 1,2-dimethyl- Synonym
- Indole, 1,2-dimethyl- Synonym
- 1,2-Dimethyl-1H-indole Synonym
- 1,2-Dimethylindole Synonym
- N,2-Dimethylindole Synonym
- NSC 62087 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 145.20 g/mol | CAS Common Chemistry |
| 145.20499999999996 g/mol | RDKit | |
| 145.205 g/mol | RDKit | |
| Canonical SMILES | C=1C=CC2=C(C1)C=C(N2C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H11N/c1-8-7-9-5-3-4-6-10(9)11(8)2/h3-7H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BJMUOUXGBFNLSN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 55-58 °C | CAS Common Chemistry |
| Name | 1,2-Dimethylindole | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| 0 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 4.93 Ų | RDKit |
| LogP | 2.48672 | RDKit |
| 2.4867 | RDKit | |
| Molar Refractivity | 47.65600000000003 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 | 85-89 °C @ 1.2 Torr | CAS Common Chemistry |
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
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MW = 145.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H11N.
