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Home > Nitro Compounds > 827319-23-3
827319-23-3 | 2-Propyn-1-one, 1-phenyl-3-(2,4,5-trimethyl-3-nitrophenyl)-
CAS No: 827319-23-3 Catalog No: AG0058J2 MDL No:
Product Description
Catalog Number:
AG0058J2
Chemical Name:
2-Propyn-1-one, 1-phenyl-3-(2,4,5-trimethyl-3-nitrophenyl)-
CAS Number:
827319-23-3
Molecular Formula:
C18H15NO3
Molecular Weight:
293.3166
IUPAC Name:
1-phenyl-3-(2,4,5-trimethyl-3-nitrophenyl)prop-2-yn-1-one
InChI:
InChI=1S/C18H15NO3/c1-12-11-16(14(3)18(13(12)2)19(21)22)9-10-17(20)15-7-5-4-6-8-15/h4-8,11H,1-3H3
InChI Key:
SKTVHKLMWSOEJF-UHFFFAOYSA-N
SMILES:
O=C(c1ccccc1)C#Cc1cc(C)c(c(c1C)[N+](=O)[O-])C
Properties
Complexity:
489
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
293.105g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
293.322g/mol
Monoisotopic Mass:
293.105g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
62.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.8
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