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Molecule
Imazaquin
CAS: 81335-37-7 · C17H17N3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 81335-37-7
- Molecular Formula
- C17H17N3O3
- Molecular Mass
- 311.34 g/mol
Identifiers
CAS Registry Number
81335-37-7
SMILES
CC(C)C1(C)NC(c2nc3ccccc3cc2C(=O)O)=NC1=O
InChI Key
CABMTIJINOIHOD-UHFFFAOYSA-N
InChI
InChI=1S/C17H17N3O3/c1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13/h4-9H,1-3H3,(H,21,22)(H,19,20,23)
Names and Synonyms
- Imazaquin Synonym
- 3-Quinolinecarboxylic acid, 2-[4,5-dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl]- Synonym
- 2-[4,5-Dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl]-3-quinolinecarboxylic acid Synonym
- AC 252214 Synonym
- Imazaquin Synonym
- Scepter Synonym
- Image Synonym
- Image (pesticide) Synonym
- (±)-Imazaquin Synonym
- 2-(4-Isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-3-quinolinecarboxylic acid Synonym
- Toneup Synonym
- 2-(4-Isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-quinoline-3-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 311.34 g/mol | CAS Common Chemistry |
| 311.34100000000007 g/mol | RDKit | |
| 311.341 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Imazaquin | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=1C=C2C=CC=CC2=NC1C3=NC(=O)C(N3)(C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H17N3O3/c1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13/h4-9H,1-3H3,(H,21,22)(H,19,20,23) | CAS Common Chemistry |
| InChI Key | InChIKey=CABMTIJINOIHOD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 219-222 °C (decomp) | CAS Common Chemistry |
| Name | Imazaquin | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 91.65 Ų | RDKit |
| 91.12 Ų | chempirical lib | |
| LogP | 2.2241 | RDKit |
| Molar Refractivity | 86.62500000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2941 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 311.126991404 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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.
External Resources
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MW = 311.34 g/mol. Edit any field — others recompute live.
