Back to Search
Molecule
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
Identifiers
CAS Registry Number
2011-67-8
SMILES
CN1C(=O)CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc21
InChI Key
GWUSZQUVEVMBPI-UHFFFAOYSA-N
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
Names and Synonyms
- Nimetazepam Common Name
- 2H-1,4-Benzodiazepin-2-one, 1,3-dihydro-1-methyl-7-nitro-5-phenyl- Synonym
- 1,3-Dihydro-1-methyl-7-nitro-5-phenyl-2H-1,4-benzodiazepin-2-one Synonym
- Nimetazepam Synonym
- S 1530 Synonym
- 1-Methyl-5-phenyl-7-nitro-1,3-dihydro-2H-1,4-benzodiazepin-2-one Synonym
- Ro 5-3453 Synonym
- N-Methylmogadon Synonym
- Methylnitrazepam Synonym
- Elimin Synonym
- N-Methylnitrazepam Synonym
- Erimin Synonym
- 1-Methylnitrazepam Synonym
- Nimetazam Synonym
- Hypnon Synonym
- 1-Methyl-7-nitro-5-phenyl-1H-1,4-benzodiazepin-2(3H)-one Synonym
- 1-Methyl-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 295.30 g/mol | CAS Common Chemistry |
| 295.29800000000006 g/mol | RDKit | |
| 295.298 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 |
| 70.74 Ų | chempirical lib | |
| LogP | 2.4086000000000007 | RDKit |
| 2.4086 | RDKit | |
| Molar Refractivity | 83.45440000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 295.095691276 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
Convert
Quick conversion
MW = 295.30 g/mol. Edit any field — others recompute live.
