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8-Chloro-5,10-Dihydro-11H-Dibenzo[B,E][1,4]Diazepin-11-One
CAS: 50892-62-1 | C13H9ClN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
50892-62-1
Molecular Formula:
C13H9ClN2O
Molecular Mass:
244.68 g/mol
Names and Synonyms:
8-Chloro-5,10-Dihydro-11H-Dibenzo[B,E][1,4]Diazepin-11-One
11H-Dibenzo[b,e][1,4]diazepin-11-one, 8-chloro-5,10-dihydro-
8-Chloro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one
8-Chloro-5,10-dihydrodibenzo[b,e][1,4]diazepin-11-one
8-Chloro-5H-dibenzo[b,e][1,4]diazepin-11(10H)-one
Identifiers:
SMILES:
OC1=Nc2cc(Cl)ccc2Nc2ccccc21
InChI:
InChI=1S/C13H9ClN2O/c14-8-5-6-11-12(7-8)16-13(17)9-3-1-2-4-10(9)15-11/h1-7,15H,(H,16,17)
Key Properties
Melting Point
165 °C @ Solvent: Ethanol
CAS Common Chemistry
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 | 244.68 g/mol | CAS Common Chemistry |
| 244.681 g/mol | RDKit | |
| 244.040340588 g/mol | RDKit | |
| Canonical SMILES | O=C1NC2=CC(Cl)=CC=C2NC=3C=CC=CC13 | CAS Common Chemistry |
| InChI | InChI=1S/C13H9ClN2O/c14-8-5-6-11-12(7-8)16-13(17)9-3-1-2-4-10(9)15-11/h1-7,15H,(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=YVWNDABPZGGQFE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 165 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 8-Chloro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 44.620000000000005 Ų | RDKit |
| LogP | 4.033300000000001 | RDKit |
| Molar Refractivity | 70.00250000000003 | RDKit |
