1-Ethyl-5-iodo-4-nitro-1H-pyrazole - CAS 2054953-90-9
Catalog: |
BB051216 |
Product Name: |
1-Ethyl-5-iodo-4-nitro-1H-pyrazole |
CAS: |
2054953-90-9 |
Synonyms: |
1H-Pyrazole, 1-ethyl-5-iodo-4-nitro- |
IUPAC Name: | 1-ethyl-5-iodo-4-nitropyrazole |
Molecular Weight: | 267.02 |
Molecular Formula: | C5H6IN3O2 |
Canonical SMILES: | CCN1C(=C(C=N1)[N+](=O)[O-])I |
InChI: | InChI=1S/C5H6IN3O2/c1-2-8-5(6)4(3-7-8)9(10)11/h3H,2H2,1H3 |
InChI Key: | JQTWUIHPUIZUBP-UHFFFAOYSA-N |
Boiling Point: | 330.8±27.0°C (Predicted) |
Purity: | ≥95% |
Density: | 2.18±0.1 g/cm3 (Predicted) |
Complexity: | 160 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 266.95047 |
Formal Charge: | 0 |
Heavy Atom Count: | 11 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 266.95047 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 63.6 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1 |
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