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Molecule
Kenpaullone
CAS: 142273-20-9 · C16H11BrN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 142273-20-9
- Molecular Formula
- C16H11BrN2O
- Molecular Mass
- 327.18 g/mol
Identifiers
CAS Registry Number
142273-20-9
SMILES
OC1=Nc2ccccc2-c2[nH]c3ccc(Br)cc3c2C1
InChI Key
QQUXFYAWXPMDOE-UHFFFAOYSA-N
InChI
InChI=1S/C16H11BrN2O/c17-9-5-6-14-11(7-9)12-8-15(20)18-13-4-2-1-3-10(13)16(12)19-14/h1-7,19H,8H2,(H,18,20)
Names and Synonyms
- Kenpaullone Common Name
- Indolo[3,2-d][1]benzazepin-6(5H)-one, 9-bromo-7,12-dihydro- Synonym
- 9-Bromo-7,12-dihydroindolo[3,2-d][1]benzazepin-6(5H)-one Synonym
- NSC 664704 Synonym
- Kenpaullone Synonym
- 9-Bromopaullone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 327.18 g/mol | CAS Common Chemistry |
| 327.18100000000004 g/mol | RDKit | |
| 327.181 g/mol | RDKit | |
| 328.189 g/mol | chempirical lib | |
| Canonical SMILES | O=C1NC=2C=CC=CC2C=3NC=4C=CC(Br)=CC4C3C1 | CAS Common Chemistry |
| InChI | InChI=1S/C16H11BrN2O/c17-9-5-6-14-11(7-9)12-8-15(20)18-13-4-2-1-3-10(13)16(12)19-14/h1-7,19H,8H2,(H,18,20) | CAS Common Chemistry |
| InChI Key | InChIKey=QQUXFYAWXPMDOE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >330 °C @ Solvent: 1,4-Dioxane | CAS Common Chemistry |
| Name | Kenpaullone | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 48.38 Ų | RDKit |
| 44.59 Ų | chempirical lib | |
| LogP | 4.741500000000002 | RDKit |
| 4.7415 | RDKit | |
| Molar Refractivity | 84.86250000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0625 | RDKit |
| Exact Mass | 326.005475072 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 327.18 g/mol. Edit any field — others recompute live.
