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Molecule
Licarbazepine
CAS: 29331-92-8 · C15H14N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 29331-92-8
- Molecular Formula
- C15H14N2O2
- Molecular Mass
- 254.29 g/mol
Identifiers
CAS Registry Number
29331-92-8
SMILES
N=C(O)N1c2ccccc2CC(O)c2ccccc21
InChI Key
BMPDWHIDQYTSHX-UHFFFAOYSA-N
InChI
InChI=1S/C15H14N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8,14,18H,9H2,(H2,16,19)
Names and Synonyms
- Licarbazepine Synonym
- 5H-Dibenz[b,f]azepine-5-carboxamide, 10,11-dihydro-10-hydroxy- Synonym
- 10,11-Dihydro-10-hydroxy-5H-dibenz[b,f]azepine-5-carboxamide Synonym
- GP 47779 Synonym
- 10,11-Dihydro-10-hydroxycarbamazepine Synonym
- 10-Hydroxy-10,11-dihydrocarbamazepine Synonym
- 10-Hydroxy-10,11-dihydrocarbamezepine Synonym
- Licarbazepine Synonym
- BIA 2-005 Synonym
- 10,11-Dihydro-10-hydroxy-5H-dibenzo[b,f]azepine-5-carboxamide Synonym
- 10-Hydroxy-10,11-dihydro-5H-dibenzo[b,f]azepine-5-carboxamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 254.29 g/mol | CAS Common Chemistry |
| 254.289 g/mol | RDKit | |
| Canonical SMILES | O=C(N)N1C=2C=CC=CC2CC(O)C=3C=CC=CC31 | CAS Common Chemistry |
| InChI | InChI=1S/C15H14N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8,14,18H,9H2,(H2,16,19) | CAS Common Chemistry |
| InChI Key | InChIKey=BMPDWHIDQYTSHX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 185-188 °C | CAS Common Chemistry |
| Name | Licarbazepine | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 67.55 Ų | RDKit |
| LogP | 2.906970000000001 | RDKit |
| 2.907 | RDKit | |
| Molar Refractivity | 74.04230000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 254.105527688 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 |
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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 = 254.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H14N2O2.
