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Molecule
10,11-Dihydrocarbamazepine
CAS: 3564-73-6 · C15H14N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3564-73-6
- Molecular Formula
- C15H14N2O
- Molecular Mass
- 238.29 g/mol
Identifiers
CAS Registry Number
3564-73-6
SMILES
N=C(O)N1c2ccccc2CCc2ccccc21
InChI Key
PHNLCHMJDSSPDQ-UHFFFAOYSA-N
InChI
InChI=1S/C15H14N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-8H,9-10H2,(H2,16,18)
Names and Synonyms
- 10,11-Dihydrocarbamazepine Systematic Name
- 5H-Dibenz[b,f]azepine-5-carboxamide, 10,11-dihydro- Synonym
- 10,11-Dihydro-5H-dibenz[b,f]azepine-5-carboxamide Synonym
- 10,11-Dihydrocarbamazepine Synonym
- GP 26-301 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 238.29 g/mol | CAS Common Chemistry |
| 238.28999999999996 g/mol | RDKit | |
| Canonical SMILES | O=C(N)N1C=2C=CC=CC2CCC=3C=CC=CC31 | CAS Common Chemistry |
| InChI | InChI=1S/C15H14N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-8H,9-10H2,(H2,16,18) | CAS Common Chemistry |
| InChI Key | InChIKey=PHNLCHMJDSSPDQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 210 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 10,11-Dihydrocarbamazepine | 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 | 3.416070000000002 | RDKit |
| 3.4161 | RDKit | |
| Molar Refractivity | 72.78650000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 238.110613068 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 = 238.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H14N2O.
