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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
Names and Synonyms:
Carbamazepine
5H-Dibenz[b,f]azepine-5-carboxamide
G 32883
Geigy 32883
Carbamazepen
Carbamazepine
5-Carbamoyl-5H-dibenz[b,f]azepine
Carbazepine
Tegretol
Tegretal
Finlepsin
Karbamazepin
Neurotol
Amizepin
Stazepine
Carbamazepin
Sirtal
Calepsin
Carbelan
Telesmin
Timonil
Epitol
Biston
NSC 169864
Neurotop
Carbatrol
Tegretol XR
CBZ
Karberol
Karbelex
Equetro
Identifiers:
SMILES:
N=C(O)N1c2ccccc2C=Cc2ccccc21
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)
Key Properties
Melting Point
190.2 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 236.27 g/mol | CAS Common Chemistry |
| 236.274 g/mol | RDKit | |
| 236.094963004 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 |
| Molar Refractivity | 74.30650000000003 | RDKit |
