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Molecule
1-Methyl-1H-Indole-2-Carboxylic Acid
CAS: 16136-58-6 · C10H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16136-58-6
- Molecular Formula
- C10H9NO2
- Molecular Mass
- 175.19 g/mol
Identifiers
CAS Registry Number
16136-58-6
SMILES
Cn1c(C(=O)O)cc2ccccc21
InChI Key
MAHAMBLNIDMREX-UHFFFAOYSA-N
InChI
InChI=1S/C10H9NO2/c1-11-8-5-3-2-4-7(8)6-9(11)10(12)13/h2-6H,1H3,(H,12,13)
Names and Synonyms
- 1-Methyl-1H-Indole-2-Carboxylic Acid Synonym
- 1H-Indole-2-carboxylic acid, 1-methyl- Synonym
- Indole-2-carboxylic acid, 1-methyl- Synonym
- 1-Methyl-1H-indole-2-carboxylic acid Synonym
- 1-Methylindole-2-carboxylic acid Synonym
- N-Methyl-2-indolecarboxylic acid Synonym
- NSC 68357 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 175.19 g/mol | CAS Common Chemistry |
| 175.18699999999998 g/mol | RDKit | |
| 175.187 g/mol | RDKit | |
| 176.195 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=CC=2C=CC=CC2N1C | CAS Common Chemistry |
| InChI | InChI=1S/C10H9NO2/c1-11-8-5-3-2-4-7(8)6-9(11)10(12)13/h2-6H,1H3,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=MAHAMBLNIDMREX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 214 °C | CAS Common Chemistry |
| Name | 1-Methyl-1H-indole-2-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 42.230000000000004 Ų | RDKit |
| 42.23 Ų | RDKit | |
| LogP | 1.8764999999999998 | RDKit |
| 1.8765 | RDKit | |
| Molar Refractivity | 49.87830000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 175.063328528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 175.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H9NO2.
