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Molecule
2-Methylindole
CAS: 95-20-5 · C9H9N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 95-20-5
- Molecular Formula
- C9H9N
- Molecular Mass
- 131.18 g/mol
Identifiers
CAS Registry Number
95-20-5
SMILES
Cc1cc2ccccc2[nH]1
InChI Key
BHNHHSOHWZKFOX-UHFFFAOYSA-N
InChI
InChI=1S/C9H9N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6,10H,1H3
Names and Synonyms
- 2-Methylindole Synonym
- 1H-Indole, 2-methyl- Synonym
- Indole, 2-methyl- Synonym
- 2-Methyl-1H-indole Synonym
- 2-Methylindole Synonym
- NSC 7514 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 131.18 g/mol | CAS Common Chemistry |
| 131.17799999999997 g/mol | RDKit | |
| 131.178 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Methylindole | CAS Common Chemistry |
| Boiling Point | 272 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC=2NC(=CC2C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6,10H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BHNHHSOHWZKFOX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 61 °C | CAS Common Chemistry |
| Name | 2-Methylindole | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 2.4763200000000003 | RDKit |
| 2.4763 | RDKit | |
| Molar Refractivity | 43.03570000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 131.073499288 g/mol | RDKit |
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 = 131.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9N.
