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92534-80-0 | 1H-Pyrazolium, 2-ethyl-3-formyl-4,5-dihydro-4,5-dioxo-1-phenyl-, iodide
CAS No: 92534-80-0 Catalog No: AG0064HR MDL No:
Product Description
Catalog Number:
AG0064HR
Chemical Name:
1H-Pyrazolium, 2-ethyl-3-formyl-4,5-dihydro-4,5-dioxo-1-phenyl-, iodide
CAS Number:
92534-80-0
Molecular Formula:
C12H13IN2O3
Molecular Weight:
360.1477
IUPAC Name:
2-ethyl-4,5-dioxo-1-phenylpyrazolidin-1-ium-3-carbaldehyde;iodide
InChI:
InChI=1S/C12H12N2O3.HI/c1-2-13-10(8-15)11(16)12(17)14(13)9-6-4-3-5-7-9;/h3-8,10H,2H2,1H3;1H
InChI Key:
MROLATQXHFXYMG-UHFFFAOYSA-N
SMILES:
CCN1C(C=O)C(=O)C(=O)[NH+]1c1ccccc1.[I-]
Properties
Complexity:
337
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
359.997g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
360.151g/mol
Monoisotopic Mass:
359.997g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
58.9A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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