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Demoxepam
CAS: 963-39-3 | C15H11ClN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
963-39-3
Molecular Formula:
C15H11ClN2O2
Molecular Mass:
286.72 g/mol
Names and Synonyms:
Demoxepam
2H-1,4-Benzodiazepin-2-one, 7-chloro-1,3-dihydro-5-phenyl-, 4-oxide
Ro 5-2092
Demoxepam
7-Chloro-2,3-dihydro-5-phenyl-1H-1,4-benzodiazepin-2-one 4-oxide
7-Chloro-1,3-dihydro-5-phenyl-2H-1,4-benzodiazepin-2-one 4-oxide
7-Chloro-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one 4-oxide
Chlordiazepoxide lactam
5-Phenyl-7-chloro-3H-1,4-benzodiazepin-2(1H)-one 4-oxide
NSC 46007
NSC 169898
NSC 46077
Identifiers:
SMILES:
[O-][N+]1=C(c2ccccc2)c2cc(Cl)ccc2N=C(O)C1
InChI:
InChI=1S/C15H11ClN2O2/c16-11-6-7-13-12(8-11)15(10-4-2-1-3-5-10)18(20)9-14(19)17-13/h1-8H,9H2,(H,17,19)
Key Properties
Melting Point
235-236 °C (decomp)
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 | 286.72 g/mol | CAS Common Chemistry |
| 286.718 g/mol | RDKit | |
| 286.050905272 g/mol | RDKit | |
| Canonical SMILES | O=C1NC=2C=CC(Cl)=CC2C(C=3C=CC=CC3)=N(=O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H11ClN2O2/c16-11-6-7-13-12(8-11)15(10-4-2-1-3-5-10)18(20)9-14(19)17-13/h1-8H,9H2,(H,17,19) | CAS Common Chemistry |
| InChI Key | InChIKey=GGRWZBVSUZZMKS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 235-236 °C (decomp) | CAS Common Chemistry |
| Name | Demoxepam | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 58.66 Ų | RDKit |
| LogP | 3.2893000000000017 | RDKit |
| Molar Refractivity | 79.32320000000003 | RDKit |
