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3-Methyloxindole
CAS: 1504-06-9 | C9H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1504-06-9
Molecular Formula:
C9H9NO
Molecular Mass:
147.18 g/mol
Names and Synonyms:
3-Methyloxindole
2H-Indol-2-one, 1,3-dihydro-3-methyl-
2-Indolinone, 3-methyl-
Oxindole, 3-methyl-
1,3-Dihydro-3-methyl-2H-indol-2-one
3-Methyloxindole
3-Methyl-2-oxindole
3-Methyl-2-indolinone
3-Methyl-2,3-dihydro-1H-indol-2-one
3-Methyl-1,3-dihydroindol-2-one
Identifiers:
SMILES:
CC1C(O)=Nc2ccccc21
InChI:
InChI=1S/C9H9NO/c1-6-7-4-2-3-5-8(7)10-9(6)11/h2-6H,1H3,(H,10,11)
Key Properties
Melting Point
123-124 °C
CAS Common Chemistry
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 | 147.18 g/mol | CAS Common Chemistry |
| 147.177 g/mol | RDKit | |
| 147.068413908 g/mol | RDKit | |
| Canonical SMILES | O=C1NC=2C=CC=CC2C1C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO/c1-6-7-4-2-3-5-8(7)10-9(6)11/h2-6H,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=BBZCPUCZKLTAJQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 123-124 °C | CAS Common Chemistry |
| Name | 3-Methyloxindole | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.59 Ų | RDKit |
| LogP | 2.391700000000001 | RDKit |
| Molar Refractivity | 44.58080000000002 | RDKit |
