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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 Weight:
281.27099999999996 g/mol
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
Identifiers:
SMILES:
O=[N+]([O-])c1ccc2c(c1)C(c1ccccc1)=NCC(O)=N2
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)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 281.27 g/mol | Legacy Database |
| cas-canonical-smile | O=C1NC=2C=CC(=CC2C(=NC1)C=3C=CC=CC3)N(=O)=O None | Legacy Database |
| cas-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) None | Legacy Database |
| cas-inchi-key | InChIKey=KJONHKAYOJNZEC-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 225 °C None | Legacy Database |
| cas-name | Nitrazepam None | Legacy Database |
| LogP | 3.0338000000000003 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 281.27099999999996 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 281.080041212 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 21 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 88.09 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 79.76820000000004 | RDKit |