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Molecule
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
Identifiers
CAS Registry Number
963-39-3
SMILES
[O-][N+]1=C(c2ccccc2)c2cc(Cl)ccc2N=C(O)C1
InChI Key
GGRWZBVSUZZMKS-UHFFFAOYSA-N
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)
Names and Synonyms
- Demoxepam Common Name
- 2H-1,4-Benzodiazepin-2-one, 7-chloro-1,3-dihydro-5-phenyl-, 4-oxide Synonym
- Ro 5-2092 Synonym
- Demoxepam Synonym
- 7-Chloro-2,3-dihydro-5-phenyl-1H-1,4-benzodiazepin-2-one 4-oxide Synonym
- 7-Chloro-1,3-dihydro-5-phenyl-2H-1,4-benzodiazepin-2-one 4-oxide Synonym
- 7-Chloro-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one 4-oxide Synonym
- Chlordiazepoxide lactam Synonym
- 5-Phenyl-7-chloro-3H-1,4-benzodiazepin-2(1H)-one 4-oxide Synonym
- NSC 46007 Synonym
- NSC 169898 Synonym
- NSC 46077 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 286.72 g/mol | CAS Common Chemistry |
| 286.718 g/mol | RDKit | |
| 286.715 g/mol | chempirical lib | |
| 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 |
| 53.82 Ų | chempirical lib | |
| LogP | 3.2893000000000017 | RDKit |
| 3.2893 | RDKit | |
| Molar Refractivity | 79.32320000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0667 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 286.050905272 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| 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.
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MW = 286.72 g/mol. Edit any field — others recompute live.
