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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
Common Name
Emtrin
Synonym
Tromet
Synonym
Trichazol
Synonym
Metrolag
Synonym
2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethan-1-ol
Synonym
Metro
Synonym
2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethanol
Synonym
Compeba
Synonym
Metrodine
Synonym
Trichopol
Synonym
Trichopole
Synonym
Rosiced
Synonym
Metrotab
Synonym
Loxagyl
Synonym
Metrodol
Synonym
Emgyl
Synonym
Supplin
Synonym
Flazol
Synonym
Polibiotic
Synonym
metrovagin
Synonym
Dentamet gel
Synonym
Nidazole
Synonym
Trikhopol
Synonym
Cimetrol 500LPCI
Synonym
Trichobrol
Synonym
NSC 69587
Synonym
Efloran
Synonym
Medazol
Synonym
Satric
Synonym
Tricho Cordes
Synonym
MetroGel
Synonym
Vagilen
Synonym
Arilin
Synonym
Zadstat
Synonym
Metrolyl
Synonym
Fossyol
Synonym
Metro Cream & Gel
Synonym
NSC 50364
Synonym
Rathimed
Synonym
Tricho-Gynaedron
Synonym
Protostat
Synonym
Sanatrichom
Synonym
Trichocide
Synonym
Metrotop
Synonym
Tricocet
Synonym
Metron
Synonym
Noritate
Synonym
Elyzol
Synonym
Metropol
Synonym
Metrogyl
Synonym
Entizol
Synonym
Klion
Synonym
Vagimid
Synonym
Deflamon
Synonym
Trivazol
Synonym
Trichomol
Synonym
Flagesol
Synonym
Mexibol
Synonym
Takimetol
Synonym
Gineflavir
Synonym
Anagiardil
Synonym
Orvagil
Synonym
Klont
Synonym
Flagil
Synonym
Trichopal
Synonym
Metronidazole
Synonym
Metronidazol
Synonym
2-Methyl-5-nitroimidazole-1-ethanol
Synonym
1-(β-Hydroxyethyl)-2-methyl-5-nitroimidazole
Synonym
1-Hydroxyethyl-2-methyl-5-nitroimidazole
Synonym
1-(2-Hydroxyethyl)-2-methyl-5-nitroimidazole
Synonym
Flagyl
Synonym
Clont
Synonym
RP 8823
Synonym
Bayer 5360
Synonym
2-Methyl-5-nitro-1H-imidazole-1-ethanol
Synonym
Imidazole-1-ethanol, 2-methyl-5-nitro-
Synonym
1H-Imidazole-1-ethanol, 2-methyl-5-nitro-
Synonym
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| 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 |
| LogP | 0.09201999999999994 | RDKit |
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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.704200000000014 | RDKit |