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Molecule
2-Methylindole-3-Carboxaldehyde
CAS: 5416-80-8 · C10H9NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5416-80-8
- Molecular Formula
- C10H9NO
- Molecular Mass
- 159.19 g/mol
Identifiers
CAS Registry Number
5416-80-8
SMILES
Cc1[nH]c2ccccc2c1C=O
InChI Key
CYZIVXOEJNAIBS-UHFFFAOYSA-N
InChI
InChI=1S/C10H9NO/c1-7-9(6-12)8-4-2-3-5-10(8)11-7/h2-6,11H,1H3
Names and Synonyms
- 2-Methylindole-3-Carboxaldehyde Systematic Name
- 1H-Indole-3-carboxaldehyde, 2-methyl- Synonym
- Indole-3-carboxaldehyde, 2-methyl- Synonym
- 2-Methyl-1H-indole-3-carboxaldehyde Synonym
- 2-Methylindole-3-carboxaldehyde Synonym
- 3-Formyl-2-methylindole Synonym
- 2-Methyl-3-formylindole Synonym
- NSC 11895 Synonym
- 2-Methyl-1H-indole-3-carbaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 159.19 g/mol | CAS Common Chemistry |
| 159.18799999999996 g/mol | RDKit | |
| 159.188 g/mol | RDKit | |
| 160.196 g/mol | chempirical lib | |
| Canonical SMILES | O=CC=1C=2C=CC=CC2NC1C | CAS Common Chemistry |
| InChI | InChI=1S/C10H9NO/c1-7-9(6-12)8-4-2-3-5-10(8)11-7/h2-6,11H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CYZIVXOEJNAIBS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 196 °C | CAS Common Chemistry |
| Name | 2-Methylindole-3-carboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 32.86 Ų | RDKit |
| LogP | 2.2888200000000003 | RDKit |
| 2.2888 | RDKit | |
| Molar Refractivity | 48.423200000000016 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 159.068413908 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 = 159.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H9NO.
