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Indole-3-Glyoxylic Acid
CAS: 1477-49-2 | C10H7NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1477-49-2
Molecular Formula:
C10H7NO3
Molecular Mass:
189.17 g/mol
Names and Synonyms:
Indole-3-Glyoxylic Acid
1H-Indole-3-acetic acid, α-oxo-
Indole-3-glyoxylic acid
α-Oxo-1H-indole-3-acetic acid
3-Indolylglyoxylic acid
β-Indolylglyoxylic acid
Indole-3-glyoxalic acid
NSC 71954
1H-Indol-3-yl-2-oxoacetic acid
2-(1H-Indol-3-yl)-2-oxoacetic acid
1H-Indol-3-yl(oxo)acetic acid
Identifiers:
SMILES:
O=C(O)C(=O)c1c[nH]c2ccccc12
InChI:
InChI=1S/C10H7NO3/c12-9(10(13)14)7-5-11-8-4-2-1-3-6(7)8/h1-5,11H,(H,13,14)
Key Properties
Melting Point
210 °C (decomp)
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 | 189.17 g/mol | CAS Common Chemistry |
| 189.17000000000002 g/mol | RDKit | |
| 189.042593084 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(=O)C1=CNC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C10H7NO3/c12-9(10(13)14)7-5-11-8-4-2-1-3-6(7)8/h1-5,11H,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=DWLVFWDCSFTDOD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 210 °C (decomp) | CAS Common Chemistry |
| Name | Indole-3-glyoxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 70.16 Ų | RDKit |
| LogP | 1.4352 | RDKit |
| Molar Refractivity | 50.26500000000001 | RDKit |
