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Molecule
10-Methoxy-5H-Dibenz[B,F]Azepine
CAS: 4698-11-7 · C15H13NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4698-11-7
- Molecular Formula
- C15H13NO
- Molecular Mass
- 223.27 g/mol
Identifiers
CAS Registry Number
4698-11-7
SMILES
COC1=Cc2ccccc2Nc2ccccc21
InChI Key
ZKHZWXLOSIGIGZ-UHFFFAOYSA-N
InChI
InChI=1S/C15H13NO/c1-17-15-10-11-6-2-4-8-13(11)16-14-9-5-3-7-12(14)15/h2-10,16H,1H3
Names and Synonyms
- 10-Methoxy-5H-Dibenz[B,F]Azepine Systematic Name
- 5H-Dibenz[b,f]azepine, 10-methoxy- Synonym
- 10-Methoxy-5H-dibenzo[b,f]azepine Synonym
- 10-Methoxy-5H-dibenz[b,f]azepine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 223.27 g/mol | CAS Common Chemistry |
| 223.275 g/mol | RDKit | |
| Canonical SMILES | O(C1=CC=2C=CC=CC2NC=3C=CC=CC13)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H13NO/c1-17-15-10-11-6-2-4-8-13(11)16-14-9-5-3-7-12(14)15/h2-10,16H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZKHZWXLOSIGIGZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 124 °C | CAS Common Chemistry |
| Name | 10-Methoxy-5H-dibenz[b,f]azepine | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 21.259999999999998 Ų | RDKit |
| 21.26 Ų | RDKit | |
| LogP | 3.8881000000000023 | RDKit |
| 3.8881 | RDKit | |
| Molar Refractivity | 71.04670000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0667 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 223.099714036 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
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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.
External Resources
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MW = 223.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H13NO.
