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1,3-Dihydro-4-(2-Hydroxyethyl)-2H-Indol-2-One
CAS: 139122-19-3 | C10H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
139122-19-3
Molecular Formula:
C10H11NO2
Molecular Mass:
177.20 g/mol
Names and Synonyms:
1,3-Dihydro-4-(2-Hydroxyethyl)-2H-Indol-2-One
2H-Indol-2-one, 1,3-dihydro-4-(2-hydroxyethyl)-
1,3-Dihydro-4-(2-hydroxyethyl)-2H-indol-2-one
4-(2-Hydroxyethyl)-1,3-dihydroindol-2-one
4-(2-Hydroxyethyl)-1,3-dihydro-2H-indol-2-one
4-(2-Hydroxyethyl)indolin-2-one
Identifiers:
SMILES:
OCCc1cccc2c1CC(O)=N2
InChI:
InChI=1S/C10H11NO2/c12-5-4-7-2-1-3-9-8(7)6-10(13)11-9/h1-3,12H,4-6H2,(H,11,13)
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 | 177.20 g/mol | CAS Common Chemistry |
| 177.20299999999997 g/mol | RDKit | |
| 177.078978592 g/mol | RDKit | |
| Canonical SMILES | O=C1NC2=CC=CC(=C2C1)CCO | CAS Common Chemistry |
| InChI | InChI=1S/C10H11NO2/c12-5-4-7-2-1-3-9-8(7)6-10(13)11-9/h1-3,12H,4-6H2,(H,11,13) | CAS Common Chemistry |
| InChI Key | InChIKey=QRTHVOUKWCEPKJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Dihydro-4-(2-hydroxyethyl)-2H-indol-2-one | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.82 Ų | RDKit |
| LogP | 1.3655000000000002 | RDKit |
| Molar Refractivity | 50.65960000000002 | RDKit |
