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Nimetazepam
CAS: 2011-67-8 | C16H13N3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2011-67-8
Molecular Formula:
C16H13N3O3
Molecular Mass:
295.30 g/mol
Names and Synonyms:
Nimetazepam
2H-1,4-Benzodiazepin-2-one, 1,3-dihydro-1-methyl-7-nitro-5-phenyl-
1,3-Dihydro-1-methyl-7-nitro-5-phenyl-2H-1,4-benzodiazepin-2-one
Nimetazepam
S 1530
1-Methyl-5-phenyl-7-nitro-1,3-dihydro-2H-1,4-benzodiazepin-2-one
Ro 5-3453
N-Methylmogadon
Methylnitrazepam
Elimin
N-Methylnitrazepam
Erimin
1-Methylnitrazepam
Nimetazam
Hypnon
1-Methyl-7-nitro-5-phenyl-1H-1,4-benzodiazepin-2(3H)-one
1-Methyl-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one
Identifiers:
SMILES:
CN1C(=O)CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc21
InChI:
InChI=1S/C16H13N3O3/c1-18-14-8-7-12(19(21)22)9-13(14)16(17-10-15(18)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
Key Properties
Melting Point
7.5-156.5 °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 | 295.30 g/mol | CAS Common Chemistry |
| 295.29800000000006 g/mol | RDKit | |
| 295.095691276 g/mol | RDKit | |
| Canonical SMILES | O=C1N(C=2C=CC(=CC2C(=NC1)C=3C=CC=CC3)N(=O)=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H13N3O3/c1-18-14-8-7-12(19(21)22)9-13(14)16(17-10-15(18)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GWUSZQUVEVMBPI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 7.5-156.5 °C | CAS Common Chemistry |
| Name | Nimetazepam | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 75.81 Ų | RDKit |
| LogP | 2.4086000000000007 | RDKit |
| Molar Refractivity | 83.45440000000004 | RDKit |
