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1,5,6,7-Tetrahydro-4H-Indol-4-One
CAS: 13754-86-4 | C8H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13754-86-4
Molecular Formula:
C8H9NO
Molecular Mass:
135.17 g/mol
Names and Synonyms:
1,5,6,7-Tetrahydro-4H-Indol-4-One
4H-Indol-4-one, 1,5,6,7-tetrahydro-
Indol-4(5H)-one, 6,7-dihydro-
1,5,6,7-Tetrahydro-4H-indol-4-one
4-Oxo-4,5,6,7-tetrahydroindole
4,5,6,7-Tetrahydro-4-indolone
4,5,6,7-Tetrahydro-4-oxoindole
1,5,6,7-Tetrahydroindol-4-one
NSC 131681
6,7-Dihydro-1H-indol-4(5H)-one
Identifiers:
SMILES:
O=C1CCCc2[nH]ccc21
InChI:
InChI=1S/C8H9NO/c10-8-3-1-2-7-6(8)4-5-9-7/h4-5,9H,1-3H2
Key Properties
Boiling Point
160-180 °C @ Press: 0.02 Torr
CAS Common Chemistry
Melting Point
187-188 °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 | 135.17 g/mol | CAS Common Chemistry |
| 135.166 g/mol | RDKit | |
| 135.068413908 g/mol | RDKit | |
| Boiling Point | 160-180 °C @ Press: 0.02 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1C=2C=CNC2CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO/c10-8-3-1-2-7-6(8)4-5-9-7/h4-5,9H,1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KASJZXHXXNEULX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 187-188 °C | CAS Common Chemistry |
| Name | 1,5,6,7-Tetrahydro-4H-indol-4-one | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.86 Ų | RDKit |
| LogP | 1.5337 | RDKit |
| Molar Refractivity | 38.06120000000001 | RDKit |
