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Molecule
Carbamazepine
CAS: 298-46-4 · C15H12N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 298-46-4
- Molecular Formula
- C15H12N2O
- Molecular Mass
- 236.27 g/mol
Identifiers
CAS Registry Number
298-46-4
SMILES
N=C(O)N1c2ccccc2C=Cc2ccccc21
InChI Key
FFGPTBGBLSHEPO-UHFFFAOYSA-N
InChI
InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)
Names and Synonyms
- Carbamazepine Synonym
- 5H-Dibenz[b,f]azepine-5-carboxamide Synonym
- G 32883 Synonym
- Geigy 32883 Synonym
- Carbamazepen Synonym
- Carbamazepine Synonym
- 5-Carbamoyl-5H-dibenz[b,f]azepine Synonym
- Carbazepine Synonym
- Tegretol Synonym
- Tegretal Synonym
- Finlepsin Synonym
- Karbamazepin Synonym
- Neurotol Synonym
- Amizepin Synonym
- Stazepine Synonym
- Carbamazepin Synonym
- Sirtal Synonym
- Calepsin Synonym
- Carbelan Synonym
- Telesmin Synonym
- Timonil Synonym
- Epitol Synonym
- Biston Synonym
- NSC 169864 Synonym
- Neurotop Synonym
- Carbatrol Synonym
- Tegretol XR Synonym
- CBZ Synonym
- Karberol Synonym
- Karbelex Synonym
- Equetro Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 236.27 g/mol | CAS Common Chemistry |
| 236.274 g/mol | RDKit | |
| Canonical SMILES | O=C(N)N1C=2C=CC=CC2C=CC=3C=CC=CC31 | CAS Common Chemistry |
| InChI | InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18) | CAS Common Chemistry |
| InChI Key | InChIKey=FFGPTBGBLSHEPO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 190.2 °C | CAS Common Chemistry |
| Name | Carbamazepine | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 47.32 Ų | RDKit |
| LogP | 3.8012700000000015 | RDKit |
| 3.8013 | RDKit | |
| Molar Refractivity | 74.30650000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 236.094963004 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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20
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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 = 236.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H12N2O.
