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2-Methylindole-3-Carboxaldehyde
CAS: 5416-80-8 | C10H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5416-80-8
Molecular Formula:
C10H9NO
Molecular Mass:
159.19 g/mol
Names and Synonyms:
2-Methylindole-3-Carboxaldehyde
1H-Indole-3-carboxaldehyde, 2-methyl-
Indole-3-carboxaldehyde, 2-methyl-
2-Methyl-1H-indole-3-carboxaldehyde
2-Methylindole-3-carboxaldehyde
3-Formyl-2-methylindole
2-Methyl-3-formylindole
NSC 11895
2-Methyl-1H-indole-3-carbaldehyde
Identifiers:
SMILES:
Cc1[nH]c2ccccc2c1C=O
InChI:
InChI=1S/C10H9NO/c1-7-9(6-12)8-4-2-3-5-10(8)11-7/h2-6,11H,1H3
Key Properties
Melting Point
196 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 159.19 g/mol | CAS Common Chemistry |
| 159.18799999999996 g/mol | RDKit | |
| 159.068413908 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 48.423200000000016 | RDKit |
