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Molecule
Fenpyroximate
CAS: 134098-61-6 · C24H27N3O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 134098-61-6
- Molecular Formula
- C24H27N3O4
- Molecular Mass
- 421.50 g/mol
Identifiers
CAS Registry Number
134098-61-6
SMILES
Cc1nn(C)c(Oc2ccccc2)c1/C=N/OCc1ccc(C(=O)OC(C)(C)C)cc1
InChI Key
YYJNOYZRYGDPNH-MFKUBSTISA-N
InChI
InChI=1S/C24H27N3O4/c1-17-21(22(27(5)26-17)30-20-9-7-6-8-10-20)15-25-29-16-18-11-13-19(14-12-18)23(28)31-24(2,3)4/h6-15H,16H2,1-5H3/b25-15+
Names and Synonyms
- Fenpyroximate Synonym
- Benzoic acid, 4-[[[(E)-[(1,3-dimethyl-5-phenoxy-1H-pyrazol-4-yl)methylene]amino]oxy]methyl]-, 1,1-dimethylethyl ester Synonym
- Benzoic acid, 4-[[[[(1,3-dimethyl-5-phenoxy-1H-pyrazol-4-yl)methylene]amino]oxy]methyl]-, 1,1-dimethylethyl ester, (E)- Synonym
- NNI 850 Synonym
- Fenpyroximate Synonym
- Danitron Synonym
- Ortus Synonym
- Naja Synonym
- Naja (pesticide) Synonym
- Fenpyroxymate Synonym
- Acari Synonym
- Acari (pesticide) Synonym
- Assault Synonym
- Fenpiroximate Synonym
- Kendo Synonym
- FujiMite Synonym
- Kiron Synonym
- (E)-Fenpyroximate Synonym
- tert-Butyl 4-([[(E)-1,3-dimethyl-5-phenoxypyrazol-4-yl]methyl]aminooxymethyl)benzoate Synonym
- Portal Synonym
- Ortus 05SC Synonym
- NAI 2399-2 Synonym
- Pyromite Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 421.50 g/mol | CAS Common Chemistry |
| 421.49700000000024 g/mol | RDKit | |
| 421.497 g/mol | RDKit | |
| 422.505 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC(C)(C)C)C1=CC=C(C=C1)CON=CC=2C(=NN(C2OC=3C=CC=CC3)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C24H27N3O4/c1-17-21(22(27(5)26-17)30-20-9-7-6-8-10-20)15-25-29-16-18-11-13-19(14-12-18)23(28)31-24(2,3)4/h6-15H,16H2,1-5H3/b25-15+ | CAS Common Chemistry |
| InChI Key | InChIKey=YYJNOYZRYGDPNH-MFKUBSTISA-N | CAS Common Chemistry |
| Name | Fenpyroximate | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 74.94000000000001 Ų | RDKit |
| 74.94 Ų | RDKit | |
| 81.48 Ų | chempirical lib | |
| LogP | 5.026820000000005 | RDKit |
| 5.0268 | RDKit | |
| Molar Refractivity | 118.45450000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2917 | RDKit |
| Exact Mass | 421.20015634399994 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
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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 = 421.50 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C24H27N3O4.
