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Home > Nitro Compounds > 827319-22-2
827319-22-2 | 2-Propyn-1-one, 3-(4-methoxy-3-nitrophenyl)-1-phenyl-
CAS No: 827319-22-2 Catalog No: AG004ZWK MDL No:
Product Description
Catalog Number:
AG004ZWK
Chemical Name:
2-Propyn-1-one, 3-(4-methoxy-3-nitrophenyl)-1-phenyl-
CAS Number:
827319-22-2
Molecular Formula:
C16H11NO4
Molecular Weight:
281.2628
IUPAC Name:
3-(4-methoxy-3-nitrophenyl)-1-phenylprop-2-yn-1-one
InChI:
InChI=1S/C16H11NO4/c1-21-16-10-8-12(11-14(16)17(19)20)7-9-15(18)13-5-3-2-4-6-13/h2-6,8,10-11H,1H3
InChI Key:
FOBMIHMMGKBXFI-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1[N+](=O)[O-])C#CC(=O)c1ccccc1
Properties
Complexity:
450
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
281.069g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
281.267g/mol
Monoisotopic Mass:
281.069g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
72.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
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