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Molecule
5-Hydroxyindole-2-Carboxylic Acid
CAS: 21598-06-1 · C9H7NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 21598-06-1
- Molecular Formula
- C9H7NO3
- Molecular Mass
- 177.16 g/mol
Identifiers
CAS Registry Number
21598-06-1
SMILES
O=C(O)c1cc2cc(O)ccc2[nH]1
InChI Key
BIMHWDJKNOMNLD-UHFFFAOYSA-N
InChI
InChI=1S/C9H7NO3/c11-6-1-2-7-5(3-6)4-8(10-7)9(12)13/h1-4,10-11H,(H,12,13)
Names and Synonyms
- 5-Hydroxyindole-2-Carboxylic Acid Synonym
- 1H-Indole-2-carboxylic acid, 5-hydroxy- Synonym
- Indole-2-carboxylic acid, 5-hydroxy- Synonym
- 5-Hydroxy-1H-indole-2-carboxylic acid Synonym
- 5-Hydroxyindole-2-carboxylic acid Synonym
- NSC 117338 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 177.16 g/mol | CAS Common Chemistry |
| 177.159 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=2C=C(O)C=CC2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H7NO3/c11-6-1-2-7-5(3-6)4-8(10-7)9(12)13/h1-4,10-11H,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=BIMHWDJKNOMNLD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 246 °C (decomp) | CAS Common Chemistry |
| Name | 5-Hydroxyindole-2-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 73.32 Ų | RDKit |
| 69.56 Ų | chempirical lib | |
| LogP | 1.5716999999999999 | RDKit |
| 1.5717 | RDKit | |
| Molar Refractivity | 46.92280000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 177.042593084 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 |
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200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| 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 = 177.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H7NO3.
