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5-Methylindole
CAS: 614-96-0 | C9H9N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
614-96-0
Molecular Formula:
C9H9N
Molecular Weight:
131.178 g/mol
Names and Synonyms:
5-Methylindole
NSC 522562
5-Methylindol
5-Methylindole
5-Methyl-1H-indole
Indole, 5-methyl-
1H-Indole, 5-methyl-
Identifiers:
SMILES:
Cc1ccc2[nH]ccc2c1
InChI:
InChI=1S/C9H9N/c1-7-2-3-9-8(6-7)4-5-10-9/h2-6,10H,1H3
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 | 131.18 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/5-Methylindole None | Legacy Database |
| cas-boiling-point | 267 °C None | Legacy Database |
| cas-canonical-smile | C1=CC=2C=C(C=CC2N1)C None | Legacy Database |
| cas-inchi | InChI=1S/C9H9N/c1-7-2-3-9-8(6-7)4-5-10-9/h2-6,10H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=YPKBCLZFIYBSHK-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 60 °C None | Legacy Database |
| cas-name | 5-Methylindole None | Legacy Database |
| wikipedia-name | 5-Methylindole None | Legacy Database |
| LogP | 2.4763200000000003 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 131.178 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 131.073499288 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 1 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 | 15.79 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 43.03570000000001 | RDKit |
