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Home > Nitro Compounds > 114214-89-0
114214-89-0 | 3H-Pyrazol-3-one, 2,4-dihydro-4-hydroxy-5-methyl-4-nitro-2-phenyl-
CAS No: 114214-89-0 Catalog No: AG000AU3 MDL No:
Product Description
Catalog Number:
AG000AU3
Chemical Name:
3H-Pyrazol-3-one, 2,4-dihydro-4-hydroxy-5-methyl-4-nitro-2-phenyl-
CAS Number:
114214-89-0
Molecular Formula:
C10H9N3O4
Molecular Weight:
235.1962
IUPAC Name:
4-hydroxy-5-methyl-4-nitro-2-phenylpyrazol-3-one
InChI:
InChI=1S/C10H9N3O4/c1-7-10(15,13(16)17)9(14)12(11-7)8-5-3-2-4-6-8/h2-6,15H,1H3
InChI Key:
MJJNKHHQAQPGAU-UHFFFAOYSA-N
SMILES:
O=C1N(N=C(C1(O)[N+](=O)[O-])C)c1ccccc1
Properties
Complexity:
384
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
235.059g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
235.199g/mol
Monoisotopic Mass:
235.059g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
98.7A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.6
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