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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 Mass
- 171.16 g/mol
Identifiers
CAS Registry Number
443-48-1
SMILES
Cc1ncc([N+](=O)[O-])n1CCO
InChI Key
VAOCPAMSLUNLGC-UHFFFAOYSA-N
InChI
InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3
Names and Synonyms
- Metronidazole Common Name
- 1H-Imidazole-1-ethanol, 2-methyl-5-nitro- Synonym
- Imidazole-1-ethanol, 2-methyl-5-nitro- Synonym
- 2-Methyl-5-nitro-1H-imidazole-1-ethanol Synonym
- Bayer 5360 Synonym
- RP 8823 Synonym
- Clont Synonym
- Flagyl Synonym
- 1-(2-Hydroxyethyl)-2-methyl-5-nitroimidazole Synonym
- 1-Hydroxyethyl-2-methyl-5-nitroimidazole Synonym
- 1-(β-Hydroxyethyl)-2-methyl-5-nitroimidazole Synonym
- 2-Methyl-5-nitroimidazole-1-ethanol Synonym
- Metronidazol Synonym
- Metronidazole Synonym
- Trichopal Synonym
- Flagil Synonym
- Klont Synonym
- Orvagil Synonym
- Anagiardil Synonym
- Gineflavir Synonym
- Takimetol Synonym
- Mexibol Synonym
- Flagesol Synonym
- Trichomol Synonym
- Trivazol Synonym
- Deflamon Synonym
- Vagimid Synonym
- Klion Synonym
- Entizol Synonym
- Metrogyl Synonym
- Metropol Synonym
- Elyzol Synonym
- Noritate Synonym
- Metron Synonym
- Tricocet Synonym
- Metrotop Synonym
- Trichocide Synonym
- Sanatrichom Synonym
- Protostat Synonym
- Tricho-Gynaedron Synonym
- Rathimed Synonym
- NSC 50364 Synonym
- Metro Cream & Gel Synonym
- Fossyol Synonym
- Metrolyl Synonym
- Zadstat Synonym
- Metrolag Synonym
- Trichazol Synonym
- Arilin Synonym
- Vagilen Synonym
- MetroGel Synonym
- Tricho Cordes Synonym
- Satric Synonym
- Medazol Synonym
- Efloran Synonym
- NSC 69587 Synonym
- Trichobrol Synonym
- Cimetrol 500LPCI Synonym
- Trikhopol Synonym
- Nidazole Synonym
- Dentamet gel Synonym
- metrovagin Synonym
- Polibiotic Synonym
- Flazol Synonym
- Supplin Synonym
- Emgyl Synonym
- Metrodol Synonym
- Loxagyl Synonym
- Metrotab Synonym
- Tromet Synonym
- Emtrin Synonym
- Rosiced Synonym
- Trichopole Synonym
- Trichopol Synonym
- Metrodine Synonym
- Compeba Synonym
- 2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethanol Synonym
- Metro Synonym
- 2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.16 g/mol | CAS Common Chemistry |
| 171.15599999999998 g/mol | RDKit | |
| 171.156 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 |
| 4 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 81.19 Ų | RDKit |
| 73.9 Ų | chempirical lib | |
| LogP | 0.09201999999999994 | RDKit |
| 0.092 | RDKit | |
| Molar Refractivity | 40.704200000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 171.064391148 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
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80
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
