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Molecule
5-Hydroxyindoleacetic Acid
CAS: 1321-73-9 · C10H9NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1321-73-9
- Molecular Formula
- C10H9NO3
- Molecular Mass
- 191.19 g/mol
Identifiers
CAS Registry Number
1321-73-9
SMILES
O=C(O)Cc1c[nH]c2ccc(O)cc12
InChI Key
DUUGKQCEGZLZNO-UHFFFAOYSA-N
InChI
InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)
Names and Synonyms
- 5-Hydroxyindoleacetic Acid Systematic Name
- 1H-Indole-3-acetic acid, 5-hydroxy- Synonym
- Indole-3-acetic acid, 5-hydroxy- Synonym
- 5-Hydroxy-1H-indole-3-acetic acid Synonym
- 5-Hydroxyindoleacetic acid Synonym
- 5-Hydroxyindole-3-acetic acid Synonym
- 5-HIAA Synonym
- 5-Hydroxyindol-3-ylacetic acid Synonym
- 5-Oxyindoleacetic acid Synonym
- 5-Hydroxy-3-indolylacetate Synonym
- 5-Hydroxyheteroauxin Synonym
- 5-Hydroxy-IAA Synonym
- NSC 90432 Synonym
- (5-Hydroxy-1H-indol-3-yl)acetic acid Synonym
- 2-(5-Hydroxy-1H-indol-3-yl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 191.19 g/mol | CAS Common Chemistry |
| 191.186 g/mol | RDKit | |
| 192.194 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)CC1=CNC=2C=CC(O)=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=DUUGKQCEGZLZNO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 162 °C (decomp) | CAS Common Chemistry |
| Name | 5-Hydroxyindoleacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 73.32 Ų | RDKit |
| 69.53 Ų | chempirical lib | |
| LogP | 1.5006 | RDKit |
| Molar Refractivity | 51.30330000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 191.058243148 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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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 = 191.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H9NO3.
