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Metronidazole
CAS: 443-48-1 | C6H9N3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
443-48-1
Molecular Formula:
C6H9N3O3
Molecular Weight:
171.15599999999998 g/mol
Names and Synonyms:
Metronidazole
Emtrin
Tromet
Trichazol
Metrolag
2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethan-1-ol
Metro
2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethanol
Compeba
Metrodine
Trichopol
Trichopole
Rosiced
Metrotab
Loxagyl
Metrodol
Emgyl
Supplin
Flazol
Polibiotic
metrovagin
Dentamet gel
Nidazole
Trikhopol
Cimetrol 500LPCI
Trichobrol
NSC 69587
Efloran
Medazol
Satric
Tricho Cordes
MetroGel
Vagilen
Arilin
Zadstat
Metrolyl
Fossyol
Metro Cream & Gel
NSC 50364
Rathimed
Tricho-Gynaedron
Protostat
Sanatrichom
Trichocide
Metrotop
Tricocet
Metron
Noritate
Elyzol
Metropol
Metrogyl
Entizol
Klion
Vagimid
Deflamon
Trivazol
Trichomol
Flagesol
Mexibol
Takimetol
Gineflavir
Anagiardil
Orvagil
Klont
Flagil
Trichopal
Metronidazole
Metronidazol
2-Methyl-5-nitroimidazole-1-ethanol
1-(β-Hydroxyethyl)-2-methyl-5-nitroimidazole
1-Hydroxyethyl-2-methyl-5-nitroimidazole
1-(2-Hydroxyethyl)-2-methyl-5-nitroimidazole
Flagyl
Clont
RP 8823
Bayer 5360
2-Methyl-5-nitro-1H-imidazole-1-ethanol
Imidazole-1-ethanol, 2-methyl-5-nitro-
1H-Imidazole-1-ethanol, 2-methyl-5-nitro-
Identifiers:
SMILES:
Cc1ncc([N+](=O)[O-])n1CCO
InChI:
InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 171.15599999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 171.064391148 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 12 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 5 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 81.19 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.09201999999999994 | RDKit |
| molecular_mass | 171.16 g/mol | Legacy Database |
| cas-canonical-smile | O=N(=O)C1=CN=C(N1CCO)C None | Legacy Database |
| cas-inchi | InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=VAOCPAMSLUNLGC-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 158-160 °C None | Legacy Database |
| cas-name | Metronidazole None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.704200000000014 | RDKit |
