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Molecule
1,2-Dimethyl-1H-Indole-3-Carboxylic Acid
CAS: 20357-15-7 · C11H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 20357-15-7
- Molecular Formula
- C11H11NO2
- Molecular Mass
- 189.21 g/mol
Identifiers
CAS Registry Number
20357-15-7
SMILES
Cc1c(C(=O)O)c2ccccc2n1C
InChI Key
XYRXQPDMBJNYIU-UHFFFAOYSA-N
InChI
InChI=1S/C11H11NO2/c1-7-10(11(13)14)8-5-3-4-6-9(8)12(7)2/h3-6H,1-2H3,(H,13,14)
Names and Synonyms
- 1,2-Dimethyl-1H-Indole-3-Carboxylic Acid Synonym
- 1H-Indole-3-carboxylic acid, 1,2-dimethyl- Synonym
- Indole-3-carboxylic acid, 1,2-dimethyl- Synonym
- 1,2-Dimethyl-1H-indole-3-carboxylic acid Synonym
- 1,2-Dimethylindole-3-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.21 g/mol | CAS Common Chemistry |
| 189.21399999999997 g/mol | RDKit | |
| 189.214 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=2C=CC=CC2N(C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H11NO2/c1-7-10(11(13)14)8-5-3-4-6-9(8)12(7)2/h3-6H,1-2H3,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=XYRXQPDMBJNYIU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 185 °C | CAS Common Chemistry |
| Name | 1,2-Dimethyl-1H-indole-3-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 1 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 42.23 Ų | RDKit |
| 40.31 Ų | chempirical lib | |
| LogP | 2.18492 | RDKit |
| 2.1849 | RDKit | |
| Molar Refractivity | 54.61530000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 189.078978592 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 = 189.21 g/mol. Edit any field — others recompute live.
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