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1-Acetylindole-3-Carboxaldehyde
CAS: 22948-94-3 | C11H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22948-94-3
Molecular Formula:
C11H9NO2
Molecular Mass:
187.20 g/mol
Names and Synonyms:
1-Acetylindole-3-Carboxaldehyde
N-Acetyl-3-indolecarboxaldehyde
1H-Indole-3-carboxaldehyde, 1-acetyl-
Indole-3-carboxaldehyde, 1-acetyl-
1-Acetyl-1H-indole-3-carboxaldehyde
1-Acetylindole-3-carboxaldehyde
N-Acetyl-1H-indole-3-carboxaldehyde
N-Acetylindol-3-carboxaldehyde
NSC 61289
1-Acetyl-3-formyl-1H-indole
1-Acetyl-3-formylindole
1-Acetyl-1H-indole-3-carbaldehyde
1-Acetylindole-3-carbaldehyde
Identifiers:
SMILES:
CC(=O)n1cc(C=O)c2ccccc21
InChI:
InChI=1S/C11H9NO2/c1-8(14)12-6-9(7-13)10-4-2-3-5-11(10)12/h2-7H,1H3
Key Properties
Melting Point
159-162 °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 | 187.20 g/mol | CAS Common Chemistry |
| 187.198 g/mol | RDKit | |
| 187.063328528 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CN(C(=O)C)C=2C=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C11H9NO2/c1-8(14)12-6-9(7-13)10-4-2-3-5-11(10)12/h2-7H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LCJLFGSKHBDOAY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 159-162 °C | CAS Common Chemistry |
| Name | 1-Acetylindole-3-carboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 39.07 Ų | RDKit |
| LogP | 2.1139 | RDKit |
| Molar Refractivity | 53.62600000000002 | RDKit |
