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Molecule
5H-Dibenz[B,F]Azepine-5-Carbonitrile
CAS: 42787-75-7 · C15H10N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 42787-75-7
- Molecular Formula
- C15H10N2
- Molecular Mass
- 218.26 g/mol
Identifiers
CAS Registry Number
42787-75-7
SMILES
N#CN1c2ccccc2C=Cc2ccccc21
InChI Key
KMJHZCLHURUEKI-UHFFFAOYSA-N
InChI
InChI=1S/C15H10N2/c16-11-17-14-7-3-1-5-12(14)9-10-13-6-2-4-8-15(13)17/h1-10H
Names and Synonyms
- 5H-Dibenz[B,F]Azepine-5-Carbonitrile Synonym
- 5H-Dibenz[b,f]azepine-5-carbonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.26 g/mol | CAS Common Chemistry |
| 218.259 g/mol | RDKit | |
| Canonical SMILES | N#CN1C=2C=CC=CC2C=CC=3C=CC=CC31 | CAS Common Chemistry |
| InChI | InChI=1S/C15H10N2/c16-11-17-14-7-3-1-5-12(14)9-10-13-6-2-4-8-15(13)17/h1-10H | CAS Common Chemistry |
| InChI Key | InChIKey=KMJHZCLHURUEKI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 109-110 °C | CAS Common Chemistry |
| Name | 5H-Dibenz[b,f]azepine-5-carbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 27.03 Ų | RDKit |
| LogP | 3.7895800000000017 | RDKit |
| 3.7896 | RDKit | |
| Molar Refractivity | 69.56400000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 218.08439832 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
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MW = 218.26 g/mol. Edit any field — others recompute live.
