5-Iodo-1-methyl-3-nitro-1H-pyrazole - CAS 2171315-04-9
Catalog: |
BB051379 |
Product Name: |
5-Iodo-1-methyl-3-nitro-1H-pyrazole |
CAS: |
2171315-04-9 |
Synonyms: |
1H-Pyrazole, 5-iodo-1-methyl-3-nitro- |
IUPAC Name: | 5-iodo-1-methyl-3-nitropyrazole |
Molecular Weight: | 253.00 |
Molecular Formula: | C4H4IN3O2 |
Canonical SMILES: | CN1C(=CC(=N1)[N+](=O)[O-])I |
InChI: | InChI=1S/C4H4IN3O2/c1-7-3(5)2-4(6-7)8(9)10/h2H,1H3 |
InChI Key: | QIXQQGKNIPWOJT-UHFFFAOYSA-N |
Boiling Point: | 326.8±22.0°C at 760 mmHg |
Purity: | 95% by HPLC |
Density: | 2.4±0.1 g/cm3 |
Complexity: | 148 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 252.93482 |
Formal Charge: | 0 |
Heavy Atom Count: | 10 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 252.93482 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 63.6 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.1 |
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