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Molecule
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
Identifiers
CAS Registry Number
50892-62-1
SMILES
OC1=Nc2cc(Cl)ccc2Nc2ccccc21
InChI Key
YVWNDABPZGGQFE-UHFFFAOYSA-N
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)
Names and Synonyms
- 8-Chloro-5,10-Dihydro-11H-Dibenzo[B,E][1,4]Diazepin-11-One Synonym
- 11H-Dibenzo[b,e][1,4]diazepin-11-one, 8-chloro-5,10-dihydro- Synonym
- 8-Chloro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one Synonym
- 8-Chloro-5,10-dihydrodibenzo[b,e][1,4]diazepin-11-one Synonym
- 8-Chloro-5H-dibenzo[b,e][1,4]diazepin-11(10H)-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 244.68 g/mol | CAS Common Chemistry |
| 244.681 g/mol | RDKit | |
| 244.678 g/mol | chempirical lib | |
| 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 |
| 44.62 Ų | RDKit | |
| LogP | 4.033300000000001 | RDKit |
| 4.0333 | RDKit | |
| Molar Refractivity | 70.00250000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 244.040340588 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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 = 244.68 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H9ClN2O.
