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Molecule
Indole-3-Glyoxylic Acid
CAS: 1477-49-2 · C10H7NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1477-49-2
- Molecular Formula
- C10H7NO3
- Molecular Mass
- 189.17 g/mol
Identifiers
CAS Registry Number
1477-49-2
SMILES
O=C(O)C(=O)c1c[nH]c2ccccc12
InChI Key
DWLVFWDCSFTDOD-UHFFFAOYSA-N
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)
Names and Synonyms
- Indole-3-Glyoxylic Acid Synonym
- 1H-Indole-3-acetic acid, α-oxo- Synonym
- Indole-3-glyoxylic acid Synonym
- α-Oxo-1H-indole-3-acetic acid Synonym
- 3-Indolylglyoxylic acid Synonym
- β-Indolylglyoxylic acid Synonym
- Indole-3-glyoxalic acid Synonym
- NSC 71954 Synonym
- 1H-Indol-3-yl-2-oxoacetic acid Synonym
- 2-(1H-Indol-3-yl)-2-oxoacetic acid Synonym
- 1H-Indol-3-yl(oxo)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.17 g/mol | CAS Common Chemistry |
| 189.17000000000002 g/mol | RDKit | |
| 190.178 g/mol | chempirical lib | |
| 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 |
| 66.37 Ų | chempirical lib | |
| LogP | 1.4352 | RDKit |
| Molar Refractivity | 50.26500000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 189.042593084 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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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 = 189.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H7NO3.
