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Home > Nitro Compounds > 742042-74-6
742042-74-6 | 4-Benzyl-1-[2-(4-nitro-phenyl)-2-oxo-ethyl]-pyridinium
CAS No: 742042-74-6 Catalog No: AG01EX96 MDL No:
Product Description
Catalog Number:
AG01EX96
Chemical Name:
4-Benzyl-1-[2-(4-nitro-phenyl)-2-oxo-ethyl]-pyridinium
CAS Number:
742042-74-6
Molecular Formula:
C20H17N2O3+
Molecular Weight:
333.3606
IUPAC Name:
2-(4-benzylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone
InChI:
InChI=1S/C20H17N2O3/c23-20(18-6-8-19(9-7-18)22(24)25)15-21-12-10-17(11-13-21)14-16-4-2-1-3-5-16/h1-13H,14-15H2/q+1
InChI Key:
BYKHHPMJQVHJEI-UHFFFAOYSA-N
SMILES:
O=C(c1ccc(cc1)[N+](=O)[O-])C[n+]1ccc(cc1)Cc1ccccc1
Properties
Complexity:
440
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
333.124g/mol
Formal Charge:
1
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
333.367g/mol
Monoisotopic Mass:
333.124g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
66.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.2
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