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Molecule
Imazapic
CAS: 104098-48-8 · C14H17N3O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 104098-48-8
- Molecular Formula
- C14H17N3O3
- Molecular Mass
- 275.31 g/mol
Identifiers
CAS Registry Number
104098-48-8
SMILES
Cc1cnc(C2=NC(=O)C(C)(C(C)C)N2)c(C(=O)O)c1
InChI Key
PVSGXWMWNRGTKE-UHFFFAOYSA-N
InChI
InChI=1S/C14H17N3O3/c1-7(2)14(4)13(20)16-11(17-14)10-9(12(18)19)5-8(3)6-15-10/h5-7H,1-4H3,(H,18,19)(H,16,17,20)
Names and Synonyms
- Imazapic Common Name
- 3-Pyridinecarboxylic acid, 2-[4,5-dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl]-5-methyl- Synonym
- 3-Pyridinecarboxylic acid, 2-[4,5-dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl]-5-methyl-, (±)- Synonym
- 2-[4,5-Dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl]-5-methyl-3-pyridinecarboxylic acid Synonym
- AC 263222 Synonym
- Imazamethapyr Synonym
- Cadre Synonym
- Imazmethapyr Synonym
- Imazameth Synonym
- Imazapic Synonym
- (±)-Imazapic Synonym
- 5-Methyl-2-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)nicotinic acid Synonym
- Flame (herbicide) Synonym
- Flame Synonym
- Oroban Synonym
- 2-(4-Isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-5-methylnicotinic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 275.31 g/mol | CAS Common Chemistry |
| 275.308 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Imazapic | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=1C=C(C=NC1C2=NC(=O)C(N2)(C)C(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H17N3O3/c1-7(2)14(4)13(20)16-11(17-14)10-9(12(18)19)5-8(3)6-15-10/h5-7H,1-4H3,(H,18,19)(H,16,17,20) | CAS Common Chemistry |
| InChI Key | InChIKey=PVSGXWMWNRGTKE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Imazapic | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 91.65 Ų | RDKit |
| 91.12 Ų | chempirical lib | |
| LogP | 1.37932 | RDKit |
| 1.3793 | RDKit | |
| 1.35 | chempirical lib | |
| Molar Refractivity | 73.85600000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 275.126991404 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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 = 275.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H17N3O3.
