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Molecule
Clobazam
CAS: 22316-47-8 · C16H13ClN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 22316-47-8
- Molecular Formula
- C16H13ClN2O2
- Molecular Mass
- 300.75 g/mol
Identifiers
CAS Registry Number
22316-47-8
SMILES
CN1C(=O)CC(=O)N(c2ccccc2)c2cc(Cl)ccc21
InChI Key
CXOXHMZGEKVPMT-UHFFFAOYSA-N
InChI
InChI=1S/C16H13ClN2O2/c1-18-13-8-7-11(17)9-14(13)19(16(21)10-15(18)20)12-5-3-2-4-6-12/h2-9H,10H2,1H3
Names and Synonyms
- Clobazam Common Name
- 1H-1,5-Benzodiazepine-2,4(3H,5H)-dione, 7-chloro-1-methyl-5-phenyl- Synonym
- 7-Chloro-1-methyl-5-phenyl-1H-1,5-benzodiazepine-2,4(3H,5H)-dione Synonym
- Clobazam Synonym
- HR 376 Synonym
- Frisium Synonym
- Urbanyl Synonym
- Mystan Synonym
- Frizium Synonym
- Urbadan Synonym
- H 4723 Synonym
- LM 2717 Synonym
- NSC 336279 Synonym
- Clobazepam Synonym
- 7-Chloro-1,5-dihydro-1-methyl-5-phenyl-1,5-benzodiazepine-2,4(3H)-dione Synonym
- 7-chloro-1-methyl-5-phenyl-1 H-1,5-benzodiazepine-2,4(3H,5H)-dione Synonym
- Onfi Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 300.75 g/mol | CAS Common Chemistry |
| 300.74500000000006 g/mol | RDKit | |
| 300.745 g/mol | RDKit | |
| 300.742 g/mol | chempirical lib | |
| Canonical SMILES | O=C1N(C=2C=CC=CC2)C3=CC(Cl)=CC=C3N(C(=O)C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H13ClN2O2/c1-18-13-8-7-11(17)9-14(13)19(16(21)10-15(18)20)12-5-3-2-4-6-12/h2-9H,10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CXOXHMZGEKVPMT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 166-168 °C | CAS Common Chemistry |
| Name | Clobazam | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 40.620000000000005 Ų | RDKit |
| 40.62 Ų | RDKit | |
| 40.16 Ų | chempirical lib | |
| LogP | 3.3712000000000018 | RDKit |
| 3.3712 | RDKit | |
| Molar Refractivity | 83.06700000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 300.066555336 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 300.75 g/mol. Edit any field — others recompute live.
