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Molecule
4-Methyl-1H-Indole-2-Carboxylic Acid
CAS: 18474-57-2 · C10H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18474-57-2
- Molecular Formula
- C10H9NO2
- Molecular Mass
- 175.19 g/mol
Identifiers
CAS Registry Number
18474-57-2
SMILES
Cc1cccc2[nH]c(C(=O)O)cc12
InChI Key
QMSCXKCJGFIXDF-UHFFFAOYSA-N
InChI
InChI=1S/C10H9NO2/c1-6-3-2-4-8-7(6)5-9(11-8)10(12)13/h2-5,11H,1H3,(H,12,13)
Names and Synonyms
- 4-Methyl-1H-Indole-2-Carboxylic Acid Systematic Name
- 1H-Indole-2-carboxylic acid, 4-methyl- Synonym
- Indole-2-carboxylic acid, 4-methyl- Synonym
- 4-Methyl-1H-indole-2-carboxylic acid Synonym
- 4-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=CC2C)N1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H9NO2/c1-6-3-2-4-8-7(6)5-9(11-8)10(12)13/h2-5,11H,1H3,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=QMSCXKCJGFIXDF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-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 | 53.09 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 |
|---|
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.
