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1,2,3,9-Tetrahydro-4H-Carbazol-4-One
CAS: 15128-52-6 | C12H11NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15128-52-6
Molecular Formula:
C12H11NO
Molecular Mass:
185.23 g/mol
Names and Synonyms:
1,2,3,9-Tetrahydro-4H-Carbazol-4-One
4H-Carbazol-4-one, 1,2,3,9-tetrahydro-
Carbazol-4(1H)-one, 2,3-dihydro-
1,2,3,9-Tetrahydro-4H-carbazol-4-one
2,3-Dihydrocarbazol-4(1H)-one
4-Oxo-1,2,3,4-tetrahydrocarbazole
1,2,3,4-Tetrahydro-4-oxocarbazole
1,2,3,4-Tetrahydrocarbazol-4-one
1,2-Dihydro-4(3H)-carbazolone
1,2,3,9-Tetrahydro-carbazole-4-one
1,2,3,9-Tetrahydro-carbazol-4-one
2,3,4,9-Tetrahydro-1H-carbazol-4-one
Identifiers:
SMILES:
O=C1CCCc2[nH]c3ccccc3c21
InChI:
InChI=1S/C12H11NO/c14-11-7-3-6-10-12(11)8-4-1-2-5-9(8)13-10/h1-2,4-5,13H,3,6-7H2
Key Properties
Melting Point
223 °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 | 185.23 g/mol | CAS Common Chemistry |
| 185.226 g/mol | RDKit | |
| 185.084063972 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=3C=CC=CC3NC2CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H11NO/c14-11-7-3-6-10-12(11)8-4-1-2-5-9(8)13-10/h1-2,4-5,13H,3,6-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DSXKDTZEIWTHRO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 223 °C | CAS Common Chemistry |
| Name | 1,2,3,9-Tetrahydro-4H-carbazol-4-one | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 32.86 Ų | RDKit |
| LogP | 2.6869000000000005 | RDKit |
| Molar Refractivity | 55.56720000000003 | RDKit |
