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Molecule
Indole-3-Carboxylic Acid
CAS: 771-50-6 · C9H7NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 771-50-6
- Molecular Formula
- C9H7NO2
- Molecular Mass
- 161.16 g/mol
Identifiers
CAS Registry Number
771-50-6
SMILES
O=C(O)c1c[nH]c2ccccc12
InChI Key
KMAKOBLIOCQGJP-UHFFFAOYSA-N
InChI
InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)
Names and Synonyms
- Indole-3-Carboxylic Acid Synonym
- 1H-Indole-3-carboxylic acid Synonym
- Indole-3-carboxylic acid Synonym
- β-Indolylcarboxylic acid Synonym
- 3-Indolylcarboxylic acid Synonym
- 3-Carboxyindole Synonym
- 3-Indoleformic acid Synonym
- Indole-β-carboxylic acid Synonym
- Indol-3-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.16 g/mol | CAS Common Chemistry |
| 162.168 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=CNC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=KMAKOBLIOCQGJP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 206.5 °C | CAS Common Chemistry |
| Name | Indole-3-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 53.089999999999996 Ų | RDKit |
| 53.09 Ų | RDKit | |
| 49.3 Ų | chempirical lib | |
| LogP | 1.8660999999999999 | RDKit |
| 1.8661 | RDKit | |
| Molar Refractivity | 45.25800000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 161.047678464 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 = 161.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H7NO2.
