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Molecule
1-Methyl-1,3-Dihydroindol-2-One
CAS: 61-70-1 · C9H9NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 61-70-1
- Molecular Formula
- C9H9NO
- Molecular Mass
- 147.18 g/mol
Identifiers
CAS Registry Number
61-70-1
SMILES
CN1C(=O)Cc2ccccc21
InChI Key
RSQUAQMIGSMNNE-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO/c1-10-8-5-3-2-4-7(8)6-9(10)11/h2-5H,6H2,1H3
Names and Synonyms
- 1-Methyl-1,3-Dihydroindol-2-One Systematic Name
- 2H-Indol-2-one, 1,3-dihydro-1-methyl- Synonym
- 2-Indolinone, 1-methyl- Synonym
- Oxindole, 1-methyl- Synonym
- 1,3-Dihydro-1-methyl-2H-indol-2-one Synonym
- N-Methyloxindole Synonym
- N-Methyl-2-indolinone Synonym
- Ba 2777 Synonym
- 1-Methyloxindole Synonym
- N-Methylindol-2(3H)-one Synonym
- 1-Methyl-2-indolinone Synonym
- 1-Methyl-2-oxindole Synonym
- 1-Methyl-1,3-dihydroindol-2-one Synonym
- 1-Methylindol-2(3H)-one Synonym
- 1-Methyl-2-indolone Synonym
- NSC 97219 Synonym
- 1-Methyl-1H-indolin-2-one Synonym
- N-Methyl-2-oxindole Synonym
- 1-Methyl-3H-indol-2-one Synonym
- 1-Methyl-2,3-dihydro-1H-indol-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=C1N(C=2C=CC=CC2C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO/c1-10-8-5-3-2-4-7(8)6-9(10)11/h2-5H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RSQUAQMIGSMNNE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 88 °C | CAS Common Chemistry |
| Name | 1-Methyl-1,3-dihydroindol-2-one | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| 20.31 Ų | RDKit | |
| 20.08 Ų | chempirical lib | |
| LogP | 1.2055 | RDKit |
| 1.25 | chempirical lib | |
| Molar Refractivity | 43.556000000000026 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 |
| Boiling Point | 110-120 °C @ 1 Torr | CAS Common Chemistry |
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.
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MW = 147.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9NO.
