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Molecule
1H-Indole-6-Carboxylic Acid
CAS: 1670-82-2 · C9H7NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1670-82-2
- Molecular Formula
- C9H7NO2
- Molecular Mass
- 161.16 g/mol
Identifiers
CAS Registry Number
1670-82-2
SMILES
O=C(O)c1ccc2cc[nH]c2c1
InChI Key
GHTDODSYDCPOCW-UHFFFAOYSA-N
InChI
InChI=1S/C9H7NO2/c11-9(12)7-2-1-6-3-4-10-8(6)5-7/h1-5,10H,(H,11,12)
Names and Synonyms
- 1H-Indole-6-Carboxylic Acid Systematic Name
- 1H-Indole-6-carboxylic acid Synonym
- Indole-6-carboxylic acid Synonym
- 6-Carboxyindole Synonym
- 6-Carboxy-1H-indole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.16 g/mol | CAS Common Chemistry |
| 161.15999999999997 g/mol | RDKit | |
| 162.168 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=1C=CC=2C=CNC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H7NO2/c11-9(12)7-2-1-6-3-4-10-8(6)5-7/h1-5,10H,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=GHTDODSYDCPOCW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 243-244 °C | CAS Common Chemistry |
| Name | 1H-Indole-6-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 | 45.25800000000001 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 |
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200 ppm
180
160
140
120
100
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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 = 161.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H7NO2.
