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Molecule
Metronidazole Benzoate
CAS: 13182-89-3 · C13H13N3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 13182-89-3
- Molecular Formula
- C13H13N3O4
- Molecular Mass
- 275.26 g/mol
Identifiers
CAS Registry Number
13182-89-3
SMILES
Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1
InChI Key
CUUCCLJJOWSASK-UHFFFAOYSA-N
InChI
InChI=1S/C13H13N3O4/c1-10-14-9-12(16(18)19)15(10)7-8-20-13(17)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3
Names and Synonyms
- Metronidazole Benzoate Common Name
- 1H-Imidazole-1-ethanol, 2-methyl-5-nitro-, 1-benzoate Synonym
- Imidazole-1-ethanol, 2-methyl-5-nitro-, benzoate (ester) Synonym
- 1H-Imidazole-1-ethanol, 2-methyl-5-nitro-, benzoate (ester) Synonym
- Imidazole-1-ethanol, 2-methyl-5-nitro-, benzoate Synonym
- Metronidazole benzoate Synonym
- Benzoylmetronidazole Synonym
- Klion suspension Synonym
- 2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethyl benzoate Synonym
- 2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethylbenzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 275.26 g/mol | CAS Common Chemistry |
| 275.26399999999995 g/mol | RDKit | |
| 275.264 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCN1C(=NC=C1N(=O)=O)C)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H13N3O4/c1-10-14-9-12(16(18)19)15(10)7-8-20-13(17)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CUUCCLJJOWSASK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 100 °C | CAS Common Chemistry |
| Name | Metronidazole benzoate | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 87.25999999999999 Ų | RDKit |
| 87.26 Ų | RDKit | |
| 79.97 Ų | chempirical lib | |
| LogP | 1.95672 | RDKit |
| 1.9567 | RDKit | |
| Molar Refractivity | 70.34290000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2308 | RDKit |
| 0.23 | chempirical lib | |
| Exact Mass | 275.09060589600006 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 275.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H13N3O4.
