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Molecule
Oxibendazole
CAS: 20559-55-1 · C12H15N3O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20559-55-1
- Molecular Formula
- C12H15N3O3
- Molecular Mass
- 249.27 g/mol
Identifiers
CAS Registry Number
20559-55-1
SMILES
CCCOc1ccc2nc(N=C(O)OC)[nH]c2c1
InChI Key
RAOCRURYZCVHMG-UHFFFAOYSA-N
InChI
InChI=1S/C12H15N3O3/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)
Names and Synonyms
- Oxibendazole Synonym
- Carbamic acid, N-(6-propoxy-1H-benzimidazol-2-yl)-, methyl ester Synonym
- 2-Benzimidazolecarbamic acid, 5-propoxy-, methyl ester Synonym
- Carbamic acid, (5-propoxy-1H-benzimidazol-2-yl)-, methyl ester Synonym
- 5-Propoxy-2-(carbomethoxyamino)benzimidazole Synonym
- Methyl 5-propoxybenzimidazole-2-carbamate Synonym
- Oxibendazole Synonym
- Methyl (5-n-propoxy-2-benzimidazolyl)carbamate Synonym
- Loditac Synonym
- Anthelcide EQ Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 249.27 g/mol | CAS Common Chemistry |
| 249.26999999999998 g/mol | RDKit | |
| 250.278 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC)NC1=NC=2C=C(OCCC)C=CC2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H15N3O3/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=RAOCRURYZCVHMG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 230 °C | CAS Common Chemistry |
| Name | Oxibendazole | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 79.73000000000002 Ų | RDKit |
| 79.73 Ų | RDKit | |
| 75.41 Ų | chempirical lib | |
| LogP | 2.5435999999999996 | RDKit |
| 2.5436 | RDKit | |
| Molar Refractivity | 68.61250000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| Exact Mass | 249.11134134 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
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MW = 249.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H15N3O3.
