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Molecule
1H-Indole-1-Acetic Acid
CAS: 24297-59-4 · C10H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 24297-59-4
- Molecular Formula
- C10H9NO2
- Molecular Mass
- 175.19 g/mol
Identifiers
CAS Registry Number
24297-59-4
SMILES
O=C(O)Cn1ccc2ccccc21
InChI Key
WQJFIWXYPKYBTO-UHFFFAOYSA-N
InChI
InChI=1S/C10H9NO2/c12-10(13)7-11-6-5-8-3-1-2-4-9(8)11/h1-6H,7H2,(H,12,13)
Names and Synonyms
- 1H-Indole-1-Acetic Acid Synonym
- NSC 75866 Synonym
- (Indole-1-yl)acetic acid Synonym
- 2-(1H-Indol-1-yl)acetic acid Synonym
- 2-Indol-1-ylacetic acid Synonym
- 1H-Indole-1-acetic acid Synonym
- Indole-1-acetic acid Synonym
- Indole-N-acetic acid Synonym
- N-Indolylacetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 175.19 g/mol | CAS Common Chemistry |
| 175.18699999999998 g/mol | RDKit | |
| 175.187 g/mol | RDKit | |
| 176.195 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)CN1C=CC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C10H9NO2/c12-10(13)7-11-6-5-8-3-1-2-4-9(8)11/h1-6H,7H2,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=WQJFIWXYPKYBTO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 178.4-179.4 °C | CAS Common Chemistry |
| Name | 1H-Indole-1-acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 1 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 42.23 Ų | RDKit |
| LogP | 1.7259 | RDKit |
| Molar Refractivity | 49.57380000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 175.063328528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 175.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H9NO2.
