Back to Search
Chlordiazepoxide
CAS: 58-25-3 | C16H14ClN3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
58-25-3
Molecular Formula:
C16H14ClN3O
Molecular Mass:
299.76 g/mol
Names and Synonyms:
Chlordiazepoxide
3H-1,4-Benzodiazepin-2-amine, 7-chloro-N-methyl-5-phenyl-, 4-oxide
3H-1,4-Benzodiazepine, 7-chloro-2-(methylamino)-5-phenyl-, 4-oxide
CDO
Chlordiazepoxide
Chlorodiazepoxide
7-Chloro-2-(methylamino)-5-phenyl-3H-1,4-benzodiazepine 4-oxide
Clopoxide
Librinin
Methaminodiazepoxide
Elenium
Napoton
Psicosan
Kalmocaps
Eden
Mesural
Mildmen
Decacil
Viopsicol
Ifibrium
Radepur
Chlozepid
Control
Balance
Chlordiazepoxid
Balance (pharmaceutical)
Multum
Risolid
Libritabs
Helogaphen
Silibrin
Menrium
Tropium
Librelease
Abboxide
7-Chloro-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-yl-amine 4-oxide
Identifiers:
SMILES:
CN=C1C[N+]([O-])=C(c2ccccc2)c2cc(Cl)ccc2N1
InChI:
InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9H,10H2,1H3,(H,18,19)
Key Properties
Melting Point
236-236.5 °C
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 | 299.76 g/mol | CAS Common Chemistry |
| 299.761 g/mol | RDKit | |
| 299.08253974800004 g/mol | RDKit | |
| Canonical SMILES | O=N1=C(C=2C=CC=CC2)C=3C=C(Cl)C=CC3N=C(NC)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9H,10H2,1H3,(H,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=ANTSCNMPPGJYLG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 236-236.5 °C | CAS Common Chemistry |
| Name | Chlordiazepoxide | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 50.46 Ų | RDKit |
| LogP | 3.1415000000000006 | RDKit |
| Molar Refractivity | 86.58110000000005 | RDKit |
