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Molecule
Oxiconazole Nitrate
CAS: 64211-46-7 · C18H14Cl4N4O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 64211-46-7
- Molecular Formula
- C18H14Cl4N4O4
- Molecular Mass
- 492.15 g/mol
Identifiers
CAS Registry Number
64211-46-7
SMILES
Clc1ccc(CO/N=C(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1.O=[N+]([O-])O
InChI Key
WVNOAGNOIPTWPT-NDUABGMUSA-N
InChI
InChI=1S/C18H13Cl4N3O.HNO3/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22;2-1(3)4/h1-8,11H,9-10H2;(H,2,3,4)/b24-18+;
Names and Synonyms
- Oxiconazole Nitrate Common Name
- Ethanone, 1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)-, O-[(2,4-dichlorophenyl)methyl]oxime, (1Z)-, mononitrate (1:1) Synonym
- Ethanone, 1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)-, O-[(2,4-dichlorophenyl)methyl]oxime, (Z)-, mononitrate Synonym
- Ethanone, 1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)-, O-[(2,4-dichlorophenyl)methyl]oxime, (1Z)-, mononitrate Synonym
- Oxiconazole nitrate Synonym
- Oxistat Synonym
- Ro 13-8996 Synonym
- Gyno-Myfungar Synonym
- Oceral Synonym
- Sgd 301-76 Synonym
- Myfungar Synonym
- ST 813 Synonym
- Scorba LX Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 492.15 g/mol | CAS Common Chemistry |
| 492.1460000000002 g/mol | RDKit | |
| 492.146 g/mol | RDKit | |
| 493.142 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)O.ClC1=CC=C(C(Cl)=C1)C(=NOCC2=CC=C(Cl)C=C2Cl)CN3C=NC=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C18H13Cl4N3O.HNO3/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22;2-1(3)4/h1-8,11H,9-10H2;(H,2,3,4)/b24-18+; | CAS Common Chemistry |
| InChI Key | InChIKey=WVNOAGNOIPTWPT-NDUABGMUSA-N | CAS Common Chemistry |
| Melting Point | 137-138 °C | CAS Common Chemistry |
| Name | Oxiconazole nitrate | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 102.78 Ų | RDKit |
| 104.48 Ų | chempirical lib | |
| LogP | 5.770100000000003 | RDKit |
| 5.7701 | RDKit | |
| Molar Refractivity | 115.25790000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| Exact Mass | 489.97691564799993 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
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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.
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MW = 492.15 g/mol. Edit any field — others recompute live.
