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Molecule
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
Identifiers
CAS Registry Number
15128-52-6
SMILES
O=C1CCCc2[nH]c3ccccc3c21
InChI Key
DSXKDTZEIWTHRO-UHFFFAOYSA-N
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
Names and Synonyms
- 1,2,3,9-Tetrahydro-4H-Carbazol-4-One Synonym
- 4H-Carbazol-4-one, 1,2,3,9-tetrahydro- Synonym
- Carbazol-4(1H)-one, 2,3-dihydro- Synonym
- 1,2,3,9-Tetrahydro-4H-carbazol-4-one Synonym
- 2,3-Dihydrocarbazol-4(1H)-one Synonym
- 4-Oxo-1,2,3,4-tetrahydrocarbazole Synonym
- 1,2,3,4-Tetrahydro-4-oxocarbazole Synonym
- 1,2,3,4-Tetrahydrocarbazol-4-one Synonym
- 1,2-Dihydro-4(3H)-carbazolone Synonym
- 1,2,3,9-Tetrahydro-carbazole-4-one Synonym
- 1,2,3,9-Tetrahydro-carbazol-4-one Synonym
- 2,3,4,9-Tetrahydro-1H-carbazol-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 185.23 g/mol | CAS Common Chemistry |
| 185.226 g/mol | RDKit | |
| 186.234 g/mol | chempirical lib | |
| 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 |
| 2.6869 | RDKit | |
| Molar Refractivity | 55.56720000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 185.084063972 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 185.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H11NO.
