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Molecule
Imazapyr
CAS: 81334-34-1 · C13H15N3O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 81334-34-1
- Molecular Formula
- C13H15N3O3
- Molecular Mass
- 261.28 g/mol
Identifiers
CAS Registry Number
81334-34-1
SMILES
CC(C)C1(C)NC(c2ncccc2C(=O)O)=NC1=O
InChI Key
CLQMBPJKHLGMQK-UHFFFAOYSA-N
InChI
InChI=1S/C13H15N3O3/c1-7(2)13(3)12(19)15-10(16-13)9-8(11(17)18)5-4-6-14-9/h4-7H,1-3H3,(H,17,18)(H,15,16,19)
Names and Synonyms
- Imazapyr Synonym
- 3-Pyridinecarboxylic 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-pyridinecarboxylic acid Synonym
- AC 243997 Synonym
- Imazapyr Synonym
- Chopper Synonym
- Arsenal 250A Synonym
- (±)-Imazapyr Synonym
- 2-(4-Isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)nicotinic acid Synonym
- Charper Synonym
- Powerline Synonym
- 2-(4-Isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-nicotinic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 261.28 g/mol | CAS Common Chemistry |
| 261.281 g/mol | RDKit | |
| Density | 0.34 g/cm³ | CAS Common Chemistry |
| 0.34 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Imazapyr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=1C=CC=NC1C2=NC(=O)C(N2)(C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H15N3O3/c1-7(2)13(3)12(19)15-10(16-13)9-8(11(17)18)5-4-6-14-9/h4-7H,1-3H3,(H,17,18)(H,15,16,19) | CAS Common Chemistry |
| InChI Key | InChIKey=CLQMBPJKHLGMQK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 171 °C | CAS Common Chemistry |
| Name | Imazapyr | CAS Common Chemistry |
| Heavy Atom Count | 19 | 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 | 1.0709000000000002 | RDKit |
| 1.0709 | RDKit | |
| Molar Refractivity | 69.11900000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3846 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 261.11134134 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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20
0 ppm
| 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.
External Resources
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MW = 261.28 g/mol; density = 0.340 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H15N3O3.
