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1,2,3,9-Tetrahydro-9-Methyl-4H-Carbazol-4-One
CAS: 27387-31-1 | C13H13NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
27387-31-1
Molecular Formula:
C13H13NO
Molecular Mass:
199.25 g/mol
Names and Synonyms:
1,2,3,9-Tetrahydro-9-Methyl-4H-Carbazol-4-One
4H-Carbazol-4-one, 1,2,3,9-tetrahydro-9-methyl-
Carbazol-4(1H)-one, 2,3-dihydro-9-methyl-
1,2,3,9-Tetrahydro-9-methyl-4H-carbazol-4-one
1,2,3,9-Tetrahydro-9-methyl-4H-carbazole-4-one
Identifiers:
SMILES:
Cn1c2c(c3ccccc31)C(=O)CCC2
InChI:
InChI=1S/C13H13NO/c1-14-10-6-3-2-5-9(10)13-11(14)7-4-8-12(13)15/h2-3,5-6H,4,7-8H2,1H3
Key Properties
Melting Point
195 °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 | 199.25 g/mol | CAS Common Chemistry |
| 199.2529999999999 g/mol | RDKit | |
| 199.099714036 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=3C=CC=CC3N(C2CCC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H13NO/c1-14-10-6-3-2-5-9(10)13-11(14)7-4-8-12(13)15/h2-3,5-6H,4,7-8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HHJUJCWZKJMCLC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 195 °C | CAS Common Chemistry |
| Name | 1,2,3,9-Tetrahydro-9-methyl-4H-carbazol-4-one | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 22.0 Ų | RDKit |
| LogP | 2.6973000000000003 | RDKit |
| Molar Refractivity | 60.18750000000003 | RDKit |
