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Molecule
3-Methyloxindole
CAS: 1504-06-9 · C9H9NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1504-06-9
- Molecular Formula
- C9H9NO
- Molecular Mass
- 147.18 g/mol
Identifiers
CAS Registry Number
1504-06-9
SMILES
CC1C(O)=Nc2ccccc21
InChI Key
BBZCPUCZKLTAJQ-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO/c1-6-7-4-2-3-5-8(7)10-9(6)11/h2-6H,1H3,(H,10,11)
Names and Synonyms
- 3-Methyloxindole Systematic Name
- 2H-Indol-2-one, 1,3-dihydro-3-methyl- Synonym
- 2-Indolinone, 3-methyl- Synonym
- Oxindole, 3-methyl- Synonym
- 1,3-Dihydro-3-methyl-2H-indol-2-one Synonym
- 3-Methyloxindole Synonym
- 3-Methyl-2-oxindole Synonym
- 3-Methyl-2-indolinone Synonym
- 3-Methyl-2,3-dihydro-1H-indol-2-one Synonym
- 3-Methyl-1,3-dihydroindol-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 147.18 g/mol | CAS Common Chemistry |
| 147.177 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 |
| 2.3917 | RDKit | |
| Molar Refractivity | 44.58080000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 147.068413908 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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 = 147.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9NO.
