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Molecule
Clonazepam
CAS: 1622-61-3 · C15H10ClN3O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1622-61-3
- Molecular Formula
- C15H10ClN3O3
- Molecular Mass
- 315.72 g/mol
Identifiers
CAS Registry Number
1622-61-3
SMILES
O=[N+]([O-])c1ccc2c(c1)C(c1ccccc1Cl)=NCC(O)=N2
InChI Key
DGBIGWXXNGSACT-UHFFFAOYSA-N
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)
Names and Synonyms
- Clonazepam Synonym
- 2H-1,4-Benzodiazepin-2-one, 5-(2-chlorophenyl)-1,3-dihydro-7-nitro- Synonym
- 2H-1,4-Benzodiazepin-2-one, 5-(o-chlorophenyl)-1,3-dihydro-7-nitro- Synonym
- 5-(2-Chlorophenyl)-1,3-dihydro-7-nitro-2H-1,4-benzodiazepin-2-one Synonym
- Clonazepam Synonym
- Ro 5-4023 Synonym
- 5-(o-Chlorophenyl)-1,3-dihydro-7-nitro-2H-1,4-benzodiazepin-2-one Synonym
- 1,3-Dihydro-7-nitro-5-(o-chlorophenyl)-2H-1,4-benzodiazepin-2-one Synonym
- 7-Nitro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2(1H)-one Synonym
- Rivotril Synonym
- 5-(6-Chlorophenyl)-1,3-dihydro-7-nitro-2H-1,4-benzodiazepin-2-one Synonym
- Clonopin Synonym
- Antilepsin Synonym
- Antelepsin Synonym
- Klonopin Synonym
- Landsen Synonym
- Kenoket Synonym
- Clonex Synonym
- Paxam Synonym
- Iktorivil Synonym
- Lonazep Synonym
- NSC 179913 Synonym
- Apetryl Synonym
- 5-(2-Chlorophenyl)-7-nitro-2,3-dihydro-1,4-benzodiazepin-2-one Synonym
- 5-(2-Chlorophenyl)-7-nitro-1H-1,4-benzodiazepin-2(3H)-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 315.72 g/mol | CAS Common Chemistry |
| 315.71600000000007 g/mol | RDKit | |
| 315.716 g/mol | RDKit | |
| 315.713 g/mol | chempirical lib | |
| 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 |
| 83.25 Ų | chempirical lib | |
| LogP | 3.6872000000000025 | RDKit |
| 3.6872 | RDKit | |
| Molar Refractivity | 84.77820000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0667 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 315.04106886 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
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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 = 315.72 g/mol. Edit any field — others recompute live.
