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Molecule
Bromazepam
CAS: 1812-30-2 · C14H10BrN3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1812-30-2
- Molecular Formula
- C14H10BrN3O
- Molecular Mass
- 316.16 g/mol
Identifiers
CAS Registry Number
1812-30-2
SMILES
OC1=Nc2ccc(Br)cc2C(c2ccccn2)=NC1
InChI Key
VMIYHDSEFNYJSL-UHFFFAOYSA-N
InChI
InChI=1S/C14H10BrN3O/c15-9-4-5-11-10(7-9)14(17-8-13(19)18-11)12-3-1-2-6-16-12/h1-7H,8H2,(H,18,19)
Names and Synonyms
- Bromazepam Synonym
- 2H-1,4-Benzodiazepin-2-one, 7-bromo-1,3-dihydro-5-(2-pyridinyl)- Synonym
- 2H-1,4-Benzodiazepin-2-one, 7-bromo-1,3-dihydro-5-(2-pyridyl)- Synonym
- 7-Bromo-1,3-dihydro-5-(2-pyridinyl)-2H-1,4-benzodiazepin-2-one Synonym
- 7-Bromo-1,3-dihydro-5-(2-pyridyl)-2H-1,4-benzdiazepin-2-one Synonym
- Bromazepam Synonym
- Ro 5-3350 Synonym
- 7-Bromo-1,3-dihydro-5-(2-pyridyl)-2H-1,4-benzodiazepin-2-one Synonym
- Lexotanil Synonym
- KL 001 Synonym
- Lexilium Synonym
- Lexomil Synonym
- Compendium Synonym
- Lexotan Synonym
- Creosedin Synonym
- Normoc Synonym
- Durazanil Synonym
- NSC 140669 Synonym
- Calmepam Synonym
- Lextonil Synonym
- Neoopt Synonym
- 7-Bromo-(2-Pyridyl)-1H-1,4-benzodiazepine-2(3H)-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 316.16 g/mol | CAS Common Chemistry |
| 316.158 g/mol | RDKit | |
| Canonical SMILES | O=C1NC=2C=CC(Br)=CC2C(=NC1)C=3N=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C14H10BrN3O/c15-9-4-5-11-10(7-9)14(17-8-13(19)18-11)12-3-1-2-6-16-12/h1-7H,8H2,(H,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=VMIYHDSEFNYJSL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 237-238 °C | CAS Common Chemistry |
| Name | Bromazepam | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 57.84 Ų | RDKit |
| 57.31 Ų | chempirical lib | |
| LogP | 3.283100000000002 | RDKit |
| 3.2831 | RDKit | |
| Molar Refractivity | 78.60880000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 315.0007240400001 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.
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MW = 316.16 g/mol. Edit any field — others recompute live.
