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Molecule
7-Methyl-1H-Indole-2-Carboxylic Acid
CAS: 18474-60-7 · C10H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 18474-60-7
- Molecular Formula
- C10H9NO2
- Molecular Mass
- 175.19 g/mol
Identifiers
CAS Registry Number
18474-60-7
SMILES
Cc1cccc2cc(C(=O)O)[nH]c12
InChI Key
OLNYNTKNRVFVBI-UHFFFAOYSA-N
InChI
InChI=1S/C10H9NO2/c1-6-3-2-4-7-5-8(10(12)13)11-9(6)7/h2-5,11H,1H3,(H,12,13)
Names and Synonyms
- 7-Methyl-1H-Indole-2-Carboxylic Acid Systematic Name
- 1H-Indole-2-carboxylic acid, 7-methyl- Synonym
- Indole-2-carboxylic acid, 7-methyl- Synonym
- 7-Methyl-1H-indole-2-carboxylic acid Synonym
- 7-Methylindole-2-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 175.19 g/mol | CAS Common Chemistry |
| 175.187 g/mol | RDKit | |
| 176.195 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=CC=2C=CC=C(C2N1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H9NO2/c1-6-3-2-4-7-5-8(10(12)13)11-9(6)7/h2-5,11H,1H3,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=OLNYNTKNRVFVBI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 176 °C | CAS Common Chemistry |
| Name | 7-Methyl-1H-indole-2-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 2.1745200000000002 | RDKit |
| 2.1745 | RDKit | |
| Molar Refractivity | 49.99500000000001 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
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 |
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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 = 175.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H9NO2.
