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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
2H-1,4-Benzodiazepin-2-one, 1,3-dihydro-7-nitro-5-phenyl-
1,3-Dihydro-7-nitro-5-phenyl-2H-1,4-benzodiazepin-2-one
LA 1
Ro 4-5360
Ro 5-3059
Mogadon
Mogadone
Nitrazepam
7-Nitro-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one
Benzalin
Eunoctin
1,3-Dihydro-7-nitro-5-phenyl-2H-1,4-benzodiazepine-2-one
7-Nitro-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one
2,3-Dihydro-7-nitro-5-phenyl-1H-1,4-benzodiazepin-2-one
Mogadan
Epibenzalin
Epinelbon
Hipnax
Hipsal
Sonebon
Neozepam
Radedorm
Somitran
Paxisyn
Pelson
Sonnolin
Calsmin
Megadon
Nelbon
Nitrenpax
Relact
Nitravet
Dormicum
Dormin 5
N-Desmethylnimetazepam
Dormicum (anticonvulsant)
Remnos
Nitrados
Ipersed
Insomin
Somnased
Eatan
Surem
NSC 58775
Noctesed
Somnibel
Somnite
Neuchlonic
Unisomnia
Imeson
Xiaoxipan
Nitrosun
Nipam
7-Nitro-5-phenyl-1H-1,4-benzodiazepin-2(3H)-one
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 281.27 g/mol | Legacy Database |
| cas-canonical-smile | O=C1NC=2C=CC(=CC2C(=NC1)C=3C=CC=CC3)N(=O)=O | 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) | Legacy Database | |
| cas-inchi-key | InChIKey=KJONHKAYOJNZEC-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 225 °C | Legacy Database | |
| cas-name | Nitrazepam | Legacy Database | |
| LogP | 3.0338000000000003 | RDKit | |
| Molecular | Molecular Weight | 281.27099999999996 g/mol | RDKit |
| Exact | Exact Molecular Weight | 281.080041212 g/mol | RDKit |
| Heavy | Heavy Atom Count | 21 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 2 count | RDKit |
| Topological | Topological Polar Surface Area | 88.09 Ų | RDKit |
| Molar | Molar Refractivity | 79.76820000000004 | RDKit |
