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Molecule
Chlorodiazepam
CAS: 2894-68-0 · C16H12Cl2N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2894-68-0
- Molecular Formula
- C16H12Cl2N2O
- Molecular Mass
- 319.19 g/mol
Identifiers
CAS Registry Number
2894-68-0
SMILES
CN1C(=O)CN=C(c2ccccc2Cl)c2cc(Cl)ccc21
InChI Key
VPAYQWRBBOGGPY-UHFFFAOYSA-N
InChI
InChI=1S/C16H12Cl2N2O/c1-20-14-7-6-10(17)8-12(14)16(19-9-15(20)21)11-4-2-3-5-13(11)18/h2-8H,9H2,1H3
Names and Synonyms
- Chlorodiazepam Common Name
- 2H-1,4-Benzodiazepin-2-one, 7-chloro-5-(2-chlorophenyl)-1,3-dihydro-1-methyl- Synonym
- 2H-1,4-Benzodiazepin-2-one, 7-chloro-5-(o-chlorophenyl)-1,3-dihydro-1-methyl- Synonym
- 7-Chloro-5-(2-chlorophenyl)-1,3-dihydro-1-methyl-2H-1,4-benzodiazepin-2-one Synonym
- Ro 5-3448 Synonym
- 2′-Chlorodiazepam Synonym
- Chlorodiazepam Synonym
- Diclazepam Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 319.19 g/mol | CAS Common Chemistry |
| 319.1910000000001 g/mol | RDKit | |
| 319.191 g/mol | RDKit | |
| 319.185 g/mol | chempirical lib | |
| Canonical SMILES | O=C1N(C=2C=CC(Cl)=CC2C(=NC1)C=3C=CC=CC3Cl)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H12Cl2N2O/c1-20-14-7-6-10(17)8-12(14)16(19-9-15(20)21)11-4-2-3-5-13(11)18/h2-8H,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VPAYQWRBBOGGPY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 168-171 °C @ Solvent: Ethanol, Diethyl ether | CAS Common Chemistry |
| Name | Chlorodiazepam | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 32.67 Ų | RDKit |
| 32.44 Ų | chempirical lib | |
| LogP | 3.8072000000000026 | RDKit |
| 3.8072 | RDKit | |
| Molar Refractivity | 86.82000000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 318.03266836399996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 319.19 g/mol. Edit any field — others recompute live.
