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1,2-Dimethylindole
CAS: 875-79-6 | C10H11N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
875-79-6
Molecular Formula:
C10H11N
Molecular Weight:
145.20499999999996 g/mol
Names and Synonyms:
1,2-Dimethylindole
NSC 62087
N,2-Dimethylindole
1,2-Dimethylindole
1,2-Dimethyl-1H-indole
Indole, 1,2-dimethyl-
1H-Indole, 1,2-dimethyl-
Identifiers:
SMILES:
Cc1cc2ccccc2n1C
InChI:
InChI=1S/C10H11N/c1-8-7-9-5-3-4-6-10(9)11(8)2/h3-7H,1-2H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 145.20 g/mol | Legacy Database |
| cas-boiling-point | 85-89 °C @ Press: 1.2 Torr None | Legacy Database |
| cas-canonical-smile | C=1C=CC2=C(C1)C=C(N2C)C None | Legacy Database |
| cas-inchi | InChI=1S/C10H11N/c1-8-7-9-5-3-4-6-10(9)11(8)2/h3-7H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=BJMUOUXGBFNLSN-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 55-58 °C None | Legacy Database |
| cas-name | 1,2-Dimethylindole None | Legacy Database |
| LogP | 2.48672 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 145.20499999999996 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 145.089149352 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 4.93 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 47.65600000000003 | RDKit |
