Home Nitros (E)-4-(4-nitrophenyl)but-3-en-2-one

(E)-4-(4-nitrophenyl)but-3-en-2-one

CAS No.:
30625-98-0
Catalog Number:
AG00BIBR
Molecular Formula:
Molecular Weight:
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Product Description
Catalog Number:
AG00BIBR
Chemical Name:
(E)-4-(4-nitrophenyl)but-3-en-2-one
CAS Number:
30625-98-0
IUPAC Name:
(E)-4-(4-nitrophenyl)but-3-en-2-one
InChI:
InChI=1S/C10H9NO3/c1-8(12)2-3-9-4-6-10(7-5-9)11(13)14/h2-7H,1H3/b3-2+
InChI Key:
KMCRQJMZUHNLKJ-NSCUHMNNSA-N
EC Number:
213-422-7
NSC Number:
68341
Properties
Complexity:
247  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1  
Exact Mass:
191.058g/mol
Formal Charge:
0
Heavy Atom Count:
14  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
191.186g/mol
Monoisotopic Mass:
191.058g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
62.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7  
Literature
Title Journal
Quantum chemical- and 3-D-QSAR (CoMFA) studies of benzalacetones and 1,1,1-trifluoro-4-phenyl-3-buten-2-ones. Bioorganic & medicinal chemistry letters 20020902
Properties