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Molecule
Pymetrozine
CAS: 123312-89-0 · C10H11N5O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 123312-89-0
- Molecular Formula
- C10H11N5O
- Molecular Mass
- 217.23 g/mol
Identifiers
CAS Registry Number
123312-89-0
SMILES
CC1=NN=C(O)N(/N=C/c2cccnc2)C1
InChI Key
QHMTXANCGGJZRX-WUXMJOGZSA-N
InChI
InChI=1S/C10H11N5O/c1-8-7-15(10(16)14-13-8)12-6-9-3-2-4-11-5-9/h2-6H,7H2,1H3,(H,14,16)/b12-6+
Names and Synonyms
- Pymetrozine Common Name
- 1,2,4-Triazin-3(2H)-one, 4,5-dihydro-6-methyl-4-[(E)-(3-pyridinylmethylene)amino]- Synonym
- 1,2,4-Triazin-3(2H)-one, 4,5-dihydro-6-methyl-4-[(3-pyridinylmethylene)amino]-, (E)- Synonym
- 4,5-Dihydro-6-methyl-4-[(E)-(3-pyridinylmethylene)amino]-1,2,4-triazin-3(2H)-one Synonym
- CGA 215944 Synonym
- Pymetrozine Synonym
- Chess Synonym
- Fulfill Synonym
- Plenum Synonym
- Endeavor Synonym
- A 9364A Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 217.23 g/mol | CAS Common Chemistry |
| 217.232 g/mol | RDKit | |
| Density | 1.36 g/cm³ | CAS Common Chemistry |
| 1.36 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C1NN=C(C)CN1N=CC=2C=NC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H11N5O/c1-8-7-15(10(16)14-13-8)12-6-9-3-2-4-11-5-9/h2-6H,7H2,1H3,(H,14,16)/b12-6+ | CAS Common Chemistry |
| InChI Key | InChIKey=QHMTXANCGGJZRX-WUXMJOGZSA-N | CAS Common Chemistry |
| Melting Point | 217 °C | CAS Common Chemistry |
| Name | Pymetrozine | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 73.44 Ų | RDKit |
| 72.68 Ų | chempirical lib | |
| LogP | 1.021 | RDKit |
| Molar Refractivity | 61.70980000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 217.096359972 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 = 217.23 g/mol; density = 1.360 g/mL. Edit any field — others recompute live.
