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Molecule
1H-Indole-7-Methanol
CAS: 1074-87-9 · C9H9NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1074-87-9
- Molecular Formula
- C9H9NO
- Molecular Mass
- 147.18 g/mol
Identifiers
CAS Registry Number
1074-87-9
SMILES
OCc1cccc2cc[nH]c12
InChI Key
UBJBKRMNBMMMHZ-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO/c11-6-8-3-1-2-7-4-5-10-9(7)8/h1-5,10-11H,6H2
Names and Synonyms
- 1H-Indole-7-Methanol Systematic Name
- 1H-Indole-7-methanol Synonym
- Indole-7-methanol Synonym
- (1H-Indol-7-yl)methanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 147.18 g/mol | CAS Common Chemistry |
| 147.17699999999996 g/mol | RDKit | |
| 147.177 g/mol | RDKit | |
| 148.185 g/mol | chempirical lib | |
| Canonical SMILES | OCC1=CC=CC=2C=CNC21 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO/c11-6-8-3-1-2-7-4-5-10-9(7)8/h1-5,10-11H,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UBJBKRMNBMMMHZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 55-56 °C | CAS Common Chemistry |
| Name | 1H-Indole-7-methanol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 36.019999999999996 Ų | RDKit |
| 36.02 Ų | RDKit | |
| LogP | 1.6602 | RDKit |
| Molar Refractivity | 44.22150000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| Exact Mass | 147.068413908 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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.
