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Clonazepam
CAS: 1622-61-3 | C15H10ClN3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1622-61-3
Molecular Formula:
C15H10ClN3O3
Molecular Mass:
315.72 g/mol
Names and Synonyms:
Clonazepam
2H-1,4-Benzodiazepin-2-one, 5-(2-chlorophenyl)-1,3-dihydro-7-nitro-
2H-1,4-Benzodiazepin-2-one, 5-(o-chlorophenyl)-1,3-dihydro-7-nitro-
5-(2-Chlorophenyl)-1,3-dihydro-7-nitro-2H-1,4-benzodiazepin-2-one
Clonazepam
Ro 5-4023
5-(o-Chlorophenyl)-1,3-dihydro-7-nitro-2H-1,4-benzodiazepin-2-one
1,3-Dihydro-7-nitro-5-(o-chlorophenyl)-2H-1,4-benzodiazepin-2-one
7-Nitro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2(1H)-one
Rivotril
5-(6-Chlorophenyl)-1,3-dihydro-7-nitro-2H-1,4-benzodiazepin-2-one
Clonopin
Antilepsin
Antelepsin
Klonopin
Landsen
Kenoket
Clonex
Paxam
Iktorivil
Lonazep
NSC 179913
Apetryl
5-(2-Chlorophenyl)-7-nitro-2,3-dihydro-1,4-benzodiazepin-2-one
5-(2-Chlorophenyl)-7-nitro-1H-1,4-benzodiazepin-2(3H)-one
Identifiers:
SMILES:
O=[N+]([O-])c1ccc2c(c1)C(c1ccccc1Cl)=NCC(O)=N2
InChI:
InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20)
Key Properties
Melting Point
236.5-238.5 °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 | 315.72 g/mol | CAS Common Chemistry |
| 315.71600000000007 g/mol | RDKit | |
| 315.04106886 g/mol | RDKit | |
| Canonical SMILES | O=C1NC=2C=CC(=CC2C(=NC1)C=3C=CC=CC3Cl)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20) | CAS Common Chemistry |
| InChI Key | InChIKey=DGBIGWXXNGSACT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 236.5-238.5 °C | CAS Common Chemistry |
| Name | Clonazepam | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 88.09 Ų | RDKit |
| LogP | 3.6872000000000025 | RDKit |
| Molar Refractivity | 84.77820000000004 | RDKit |
