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Home > Nitro Compounds > 15866-36-1
15866-36-1 | 3H-Pyrazol-3-one, 2,4-dihydro-4-[2-(2-hydroxy-4-nitrophenyl)diazenyl]-5-methyl-2-phenyl-
CAS No: 15866-36-1 Catalog No: AG001QQ9 MDL No:
Product Description
Catalog Number:
AG001QQ9
Chemical Name:
3H-Pyrazol-3-one, 2,4-dihydro-4-[2-(2-hydroxy-4-nitrophenyl)diazenyl]-5-methyl-2-phenyl-
CAS Number:
15866-36-1
Molecular Formula:
C16H13N5O4
Molecular Weight:
339.3055
IUPAC Name:
4-[(2-hydroxy-4-nitrophenyl)diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
InChI:
InChI=1S/C16H13N5O4/c1-10-15(16(23)20(19-10)11-5-3-2-4-6-11)18-17-13-8-7-12(21(24)25)9-14(13)22/h2-9,15,22H,1H3
InChI Key:
ULPPOWQPJBUQOF-UHFFFAOYSA-N
SMILES:
CC1=NN(C(=O)C1N=Nc1ccc(cc1O)[N+](=O)[O-])c1ccccc1
EC Number:
239-992-7
Properties
Complexity:
582
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
339.097g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
339.311g/mol
Monoisotopic Mass:
339.097g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
123A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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