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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
Names and Synonyms:
10-Methoxy-5H-Dibenz[B,F]Azepine-5-Carboxamide
5H-Dibenz[b,f]azepine-5-carboxamide, 10-methoxy-
10-Methoxy-5H-dibenz[b,f]azepine-5-carboxamide
10-Methoxy-5H-dibenzo[b,f]azepine-5-carboxamide
Identifiers:
SMILES:
COC1=Cc2ccccc2N(C(=N)O)c2ccccc21
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)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 266.30 g/mol | CAS Common Chemistry |
| 266.3 g/mol | RDKit | |
| 266.105527688 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 |
| Molar Refractivity | 80.25850000000004 | RDKit |
