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Molecule
1-Acetylindole-3-Carboxaldehyde
CAS: 22948-94-3 · C11H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 22948-94-3
- Molecular Formula
- C11H9NO2
- Molecular Mass
- 187.20 g/mol
Identifiers
CAS Registry Number
22948-94-3
SMILES
CC(=O)n1cc(C=O)c2ccccc21
InChI Key
LCJLFGSKHBDOAY-UHFFFAOYSA-N
InChI
InChI=1S/C11H9NO2/c1-8(14)12-6-9(7-13)10-4-2-3-5-11(10)12/h2-7H,1H3
Names and Synonyms
- 1-Acetylindole-3-Carboxaldehyde Systematic Name
- N-Acetyl-3-indolecarboxaldehyde Synonym
- 1H-Indole-3-carboxaldehyde, 1-acetyl- Synonym
- Indole-3-carboxaldehyde, 1-acetyl- Synonym
- 1-Acetyl-1H-indole-3-carboxaldehyde Synonym
- 1-Acetylindole-3-carboxaldehyde Synonym
- N-Acetyl-1H-indole-3-carboxaldehyde Synonym
- N-Acetylindol-3-carboxaldehyde Synonym
- NSC 61289 Synonym
- 1-Acetyl-3-formyl-1H-indole Synonym
- 1-Acetyl-3-formylindole Synonym
- 1-Acetyl-1H-indole-3-carbaldehyde Synonym
- 1-Acetylindole-3-carbaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 187.20 g/mol | CAS Common Chemistry |
| 187.198 g/mol | RDKit | |
| 188.206 g/mol | chempirical lib | |
| 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 |
| 2 | 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 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0909 | RDKit |
| Exact Mass | 187.063328528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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200 ppm
180
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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 = 187.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H9NO2.
