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Oxcarbazepine
CAS: 28721-07-5 | C15H12N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
28721-07-5
Molecular Formula:
C15H12N2O2
Molecular Mass:
252.27 g/mol
Names and Synonyms:
Oxcarbazepine
5H-Dibenz[b,f]azepine-5-carboxamide, 10,11-dihydro-10-oxo-
10,11-Dihydro-10-oxo-5H-dibenz[b,f]azepine-5-carboxamide
GP 47680
Oxcarbazepine
Trileptal
Oxacarbazepine
Oxecarb
Oxetol
Aurene
Tolep
Timox
Oxtellar
10-Oxo-10,11-dihydro-5H-dibenzo[b,f]azepine-5-carboxamide
10-Oxo-10,11-dihydro-dibenzo[b,f]azepine-5-carboxylic acid amide
Identifiers:
SMILES:
N=C(O)N1c2ccccc2CC(=O)c2ccccc21
InChI:
InChI=1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19)
Key Properties
Melting Point
215.5 °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
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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 | 252.27 g/mol | CAS Common Chemistry |
| 252.27299999999997 g/mol | RDKit | |
| 252.089877624 g/mol | RDKit | |
| Canonical SMILES | O=C(N)N1C=2C=CC=CC2C(=O)CC=3C=CC=CC31 | CAS Common Chemistry |
| InChI | InChI=1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19) | CAS Common Chemistry |
| InChI Key | InChIKey=CTRLABGOLIVAIY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 215.5 °C | CAS Common Chemistry |
| Name | Oxcarbazepine | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 64.39 Ų | RDKit |
| LogP | 3.0562700000000014 | RDKit |
| Molar Refractivity | 73.41300000000003 | RDKit |
