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Molecule
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
Identifiers
CAS Registry Number
58-25-3
SMILES
CN=C1C[N+]([O-])=C(c2ccccc2)c2cc(Cl)ccc2N1
InChI Key
ANTSCNMPPGJYLG-UHFFFAOYSA-N
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)
Names and Synonyms
- Chlordiazepoxide Common Name
- 3H-1,4-Benzodiazepin-2-amine, 7-chloro-N-methyl-5-phenyl-, 4-oxide Synonym
- 3H-1,4-Benzodiazepine, 7-chloro-2-(methylamino)-5-phenyl-, 4-oxide Synonym
- CDO Synonym
- Chlordiazepoxide Synonym
- Chlorodiazepoxide Synonym
- 7-Chloro-2-(methylamino)-5-phenyl-3H-1,4-benzodiazepine 4-oxide Synonym
- Clopoxide Synonym
- Librinin Synonym
- Methaminodiazepoxide Synonym
- Elenium Synonym
- Napoton Synonym
- Psicosan Synonym
- Kalmocaps Synonym
- Eden Synonym
- Mesural Synonym
- Mildmen Synonym
- Decacil Synonym
- Viopsicol Synonym
- Ifibrium Synonym
- Radepur Synonym
- Chlozepid Synonym
- Control Synonym
- Balance Synonym
- Chlordiazepoxid Synonym
- Balance (pharmaceutical) Synonym
- Multum Synonym
- Risolid Synonym
- Libritabs Synonym
- Helogaphen Synonym
- Silibrin Synonym
- Menrium Synonym
- Tropium Synonym
- Librelease Synonym
- Abboxide Synonym
- 7-Chloro-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-yl-amine 4-oxide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 299.76 g/mol | CAS Common Chemistry |
| 299.761 g/mol | RDKit | |
| 299.758 g/mol | chempirical lib | |
| 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 |
| 45.62 Ų | chempirical lib | |
| LogP | 3.1415000000000006 | RDKit |
| 3.1415 | RDKit | |
| Molar Refractivity | 86.58110000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 299.08253974800004 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 |
|---|
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 = 299.76 g/mol. Edit any field — others recompute live.
