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Home > Nitro Compounds > 89201-26-3
89201-26-3 | 2-Pentene-1,4-dione, 3-benzoyl-1-(4-nitrophenyl)-
CAS No: 89201-26-3 Catalog No: AG0045O4 MDL No:
Product Description
Catalog Number:
AG0045O4
Chemical Name:
2-Pentene-1,4-dione, 3-benzoyl-1-(4-nitrophenyl)-
CAS Number:
89201-26-3
Molecular Formula:
C18H13NO5
Molecular Weight:
323.2995
IUPAC Name:
3-benzoyl-1-(4-nitrophenyl)pent-2-ene-1,4-dione
InChI:
InChI=1S/C18H13NO5/c1-12(20)16(18(22)14-5-3-2-4-6-14)11-17(21)13-7-9-15(10-8-13)19(23)24/h2-11H,1H3
InChI Key:
WTXJWXCZPCGSTH-UHFFFAOYSA-N
SMILES:
O=C(c1ccc(cc1)[N+](=O)[O-])C=C(C(=O)c1ccccc1)C(=O)C
Properties
Complexity:
546
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
323.079g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
323.304g/mol
Monoisotopic Mass:
323.079g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
97A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
2.9
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