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Molecule
1-Methylindole-3-Carboxaldehyde
CAS: 19012-03-4 · C10H9NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19012-03-4
- Molecular Formula
- C10H9NO
- Molecular Mass
- 159.19 g/mol
Identifiers
CAS Registry Number
19012-03-4
SMILES
Cn1cc(C=O)c2ccccc21
InChI Key
KXYBYRKRRGSZCX-UHFFFAOYSA-N
InChI
InChI=1S/C10H9NO/c1-11-6-8(7-12)9-4-2-3-5-10(9)11/h2-7H,1H3
Names and Synonyms
- 1-Methylindole-3-Carboxaldehyde Systematic Name
- 1H-Indole-3-carboxaldehyde, 1-methyl- Synonym
- Indole-3-carboxaldehyde, 1-methyl- Synonym
- 1-Methyl-1H-indole-3-carboxaldehyde Synonym
- 3-Formyl-1-methylindole Synonym
- N-Methyl-3-formylindole Synonym
- N-Methyl-3-indolecarboxaldehyde Synonym
- 1-Methylindole-3-carboxaldehyde Synonym
- 1-Methyl-3-formylindole Synonym
- N-Methylindole-3-carbaldehyde Synonym
- NSC 83042 Synonym
- 1-Methyl-1H-indole-3-carbaldehyde Synonym
- 1-Methylindole-3-carbaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 159.19 g/mol | CAS Common Chemistry |
| 159.188 g/mol | RDKit | |
| 160.196 g/mol | chempirical lib | |
| Canonical SMILES | O=CC1=CN(C=2C=CC=CC12)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H9NO/c1-11-6-8(7-12)9-4-2-3-5-10(9)11/h2-7H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KXYBYRKRRGSZCX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 69-70 °C | CAS Common Chemistry |
| Name | 1-Methylindole-3-carboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 1 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 22.0 Ų | RDKit |
| LogP | 1.9908 | RDKit |
| Molar Refractivity | 48.30650000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 159.068413908 g/mol | RDKit |
| Boiling Point | 186-189 °C @ 3-4 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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100
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20
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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.
