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2-Oxo-2,3-Dihydro-1H-Indole-6-Carboxylic Acid Methyl Ester
CAS: 14192-26-8 | C10H9NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14192-26-8
Molecular Formula:
C10H9NO3
Molecular Mass:
191.19 g/mol
Names and Synonyms:
2-Oxo-2,3-Dihydro-1H-Indole-6-Carboxylic Acid Methyl Ester
1H-Indole-6-carboxylic acid, 2,3-dihydro-2-oxo-, methyl ester
6-Indolinecarboxylic acid, 2-oxo-, methyl ester
6-(Methoxycarbonyl)-2-indolone
Methyl 2-oxoindoline-6-carboxylate
2-Oxo-2,3-Dihydro-1H-indole-6-carboxylic acid methyl ester
Methyl 2-oxindole-6-carboxylate
Identifiers:
SMILES:
COC(=O)c1ccc2c(c1)N=C(O)C2
InChI:
InChI=1S/C10H9NO3/c1-14-10(13)7-3-2-6-5-9(12)11-8(6)4-7/h2-4H,5H2,1H3,(H,11,12)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 191.19 g/mol | CAS Common Chemistry |
| 191.18599999999998 g/mol | RDKit | |
| 191.058243148 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC=C2C(=C1)NC(=O)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H9NO3/c1-14-10(13)7-3-2-6-5-9(12)11-8(6)4-7/h2-4H,5H2,1H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=YFTGUNWFFVDLNM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Oxo-2,3-Dihydro-1H-indole-6-carboxylic acid methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 58.89 Ų | RDKit |
| LogP | 1.6173000000000002 | RDKit |
| Molar Refractivity | 51.20930000000001 | RDKit |
