Back to Search
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 Mass:
171.16 g/mol
Names and Synonyms:
Metronidazole
1H-Imidazole-1-ethanol, 2-methyl-5-nitro-
Imidazole-1-ethanol, 2-methyl-5-nitro-
2-Methyl-5-nitro-1H-imidazole-1-ethanol
Bayer 5360
RP 8823
Clont
Flagyl
1-(2-Hydroxyethyl)-2-methyl-5-nitroimidazole
1-Hydroxyethyl-2-methyl-5-nitroimidazole
1-(β-Hydroxyethyl)-2-methyl-5-nitroimidazole
2-Methyl-5-nitroimidazole-1-ethanol
Metronidazol
Metronidazole
Trichopal
Flagil
Klont
Orvagil
Anagiardil
Gineflavir
Takimetol
Mexibol
Flagesol
Trichomol
Trivazol
Deflamon
Vagimid
Klion
Entizol
Metrogyl
Metropol
Elyzol
Noritate
Metron
Tricocet
Metrotop
Trichocide
Sanatrichom
Protostat
Tricho-Gynaedron
Rathimed
NSC 50364
Metro Cream & Gel
Fossyol
Metrolyl
Zadstat
Metrolag
Trichazol
Arilin
Vagilen
MetroGel
Tricho Cordes
Satric
Medazol
Efloran
NSC 69587
Trichobrol
Cimetrol 500LPCI
Trikhopol
Nidazole
Dentamet gel
metrovagin
Polibiotic
Flazol
Supplin
Emgyl
Metrodol
Loxagyl
Metrotab
Tromet
Emtrin
Rosiced
Trichopole
Trichopol
Metrodine
Compeba
2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethanol
Metro
2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethan-1-ol
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
Key Properties
Melting Point
158-160 °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 | 171.16 g/mol | CAS Common Chemistry |
| 171.15599999999998 g/mol | RDKit | |
| 171.064391148 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CN=C(N1CCO)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VAOCPAMSLUNLGC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 158-160 °C | CAS Common Chemistry |
| Name | Metronidazole | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 81.19 Ų | RDKit |
| LogP | 0.09201999999999994 | RDKit |
| Molar Refractivity | 40.704200000000014 | RDKit |
