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Molecule
2-Methyl-1H-Indol-5-Ol
CAS: 13314-85-7 · C9H9NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13314-85-7
- Molecular Formula
- C9H9NO
- Molecular Mass
- 147.18 g/mol
Identifiers
CAS Registry Number
13314-85-7
SMILES
Cc1cc2cc(O)ccc2[nH]1
InChI Key
MDWJZBVEVLTXDE-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO/c1-6-4-7-5-8(11)2-3-9(7)10-6/h2-5,10-11H,1H3
Names and Synonyms
- 2-Methyl-1H-Indol-5-Ol Synonym
- 1H-Indol-5-ol, 2-methyl- Synonym
- Indol-5-ol, 2-methyl- Synonym
- 2-Methyl-1H-indol-5-ol Synonym
- 5-Hydroxy-2-methylindole Synonym
- 2-Methyl-5-hydroxyindole Synonym
- 5-Hydroxy-2-methyl-1H-indole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 147.18 g/mol | CAS Common Chemistry |
| 147.177 g/mol | RDKit | |
| Canonical SMILES | OC=1C=CC=2NC(=CC2C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO/c1-6-4-7-5-8(11)2-3-9(7)10-6/h2-5,10-11H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MDWJZBVEVLTXDE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 188 °C | CAS Common Chemistry |
| Name | 2-Methyl-1H-indol-5-ol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 36.019999999999996 Ų | RDKit |
| 36.02 Ų | RDKit | |
| LogP | 2.18192 | RDKit |
| 2.1819 | RDKit | |
| Molar Refractivity | 44.70050000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 147.068413908 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 = 147.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9NO.
