Back to Search
Molecule
10-Methoxy-5H-Dibenz[B,F]Azepine-5-Carboxamide
CAS: 28721-09-7 · C16H14N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 28721-09-7
- Molecular Formula
- C16H14N2O2
- Molecular Mass
- 266.30 g/mol
Identifiers
CAS Registry Number
28721-09-7
SMILES
COC1=Cc2ccccc2N(C(=N)O)c2ccccc21
InChI Key
PIZOFBKQWNPKDK-UHFFFAOYSA-N
InChI
InChI=1S/C16H14N2O2/c1-20-15-10-11-6-2-4-8-13(11)18(16(17)19)14-9-5-3-7-12(14)15/h2-10H,1H3,(H2,17,19)
Names and Synonyms
- 10-Methoxy-5H-Dibenz[B,F]Azepine-5-Carboxamide Systematic Name
- 5H-Dibenz[b,f]azepine-5-carboxamide, 10-methoxy- Synonym
- 10-Methoxy-5H-dibenz[b,f]azepine-5-carboxamide Synonym
- 10-Methoxy-5H-dibenzo[b,f]azepine-5-carboxamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 266.30 g/mol | CAS Common Chemistry |
| 266.3 g/mol | RDKit | |
| Canonical SMILES | O=C(N)N1C=2C=CC=CC2C=C(OC)C=3C=CC=CC31 | CAS Common Chemistry |
| InChI | InChI=1S/C16H14N2O2/c1-20-15-10-11-6-2-4-8-13(11)18(16(17)19)14-9-5-3-7-12(14)15/h2-10H,1H3,(H2,17,19) | CAS Common Chemistry |
| InChI Key | InChIKey=PIZOFBKQWNPKDK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 10-Methoxy-5H-dibenz[b,f]azepine-5-carboxamide | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 56.55 Ų | RDKit |
| LogP | 3.7753700000000014 | RDKit |
| 3.7754 | RDKit | |
| Molar Refractivity | 80.25850000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0625 | RDKit |
| 0.06 | chempirical lib | |
| Exact Mass | 266.105527688 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
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 |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 266.30 g/mol. Edit any field — others recompute live.
