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Molecule
Nitrazepam
CAS: 146-22-5 · C15H11N3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 146-22-5
- Molecular Formula
- C15H11N3O3
- Molecular Mass
- 281.27 g/mol
Identifiers
CAS Registry Number
146-22-5
SMILES
O=[N+]([O-])c1ccc2c(c1)C(c1ccccc1)=NCC(O)=N2
InChI Key
KJONHKAYOJNZEC-UHFFFAOYSA-N
InChI
InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19)
Names and Synonyms
- Nitrazepam Synonym
- 2H-1,4-Benzodiazepin-2-one, 1,3-dihydro-7-nitro-5-phenyl- Synonym
- 1,3-Dihydro-7-nitro-5-phenyl-2H-1,4-benzodiazepin-2-one Synonym
- LA 1 Synonym
- Ro 4-5360 Synonym
- Ro 5-3059 Synonym
- Mogadon Synonym
- Mogadone Synonym
- Nitrazepam Synonym
- 7-Nitro-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one Synonym
- Benzalin Synonym
- Eunoctin Synonym
- 1,3-Dihydro-7-nitro-5-phenyl-2H-1,4-benzodiazepine-2-one Synonym
- 7-Nitro-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one Synonym
- 2,3-Dihydro-7-nitro-5-phenyl-1H-1,4-benzodiazepin-2-one Synonym
- Mogadan Synonym
- Epibenzalin Synonym
- Epinelbon Synonym
- Hipnax Synonym
- Hipsal Synonym
- Sonebon Synonym
- Neozepam Synonym
- Radedorm Synonym
- Somitran Synonym
- Paxisyn Synonym
- Pelson Synonym
- Sonnolin Synonym
- Calsmin Synonym
- Megadon Synonym
- Nelbon Synonym
- Nitrenpax Synonym
- Relact Synonym
- Nitravet Synonym
- Dormicum Synonym
- Dormin 5 Synonym
- N-Desmethylnimetazepam Synonym
- Dormicum (anticonvulsant) Synonym
- Remnos Synonym
- Nitrados Synonym
- Ipersed Synonym
- Insomin Synonym
- Somnased Synonym
- Eatan Synonym
- Surem Synonym
- NSC 58775 Synonym
- Noctesed Synonym
- Somnibel Synonym
- Somnite Synonym
- Neuchlonic Synonym
- Unisomnia Synonym
- Imeson Synonym
- Xiaoxipan Synonym
- Nitrosun Synonym
- Nipam Synonym
- 7-Nitro-5-phenyl-1H-1,4-benzodiazepin-2(3H)-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 281.27 g/mol | CAS Common Chemistry |
| 281.27099999999996 g/mol | RDKit | |
| 281.271 g/mol | RDKit | |
| Canonical SMILES | O=C1NC=2C=CC(=CC2C(=NC1)C=3C=CC=CC3)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19) | CAS Common Chemistry |
| InChI Key | InChIKey=KJONHKAYOJNZEC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 225 °C | CAS Common Chemistry |
| Name | Nitrazepam | CAS Common Chemistry |
| Heavy Atom Count | 21 | 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 | 3.0338000000000003 | RDKit |
| 3.0338 | RDKit | |
| Molar Refractivity | 79.76820000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0667 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 281.080041212 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 281.27 g/mol. Edit any field — others recompute live.
