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Home > Nitro Compounds > 1058712-24-5
1058712-24-5 | (2E)-3-(2H-1,3-benzodioxol-5-yl)-1-(3-nitrophenyl)prop-2-en-1-one
CAS No: 1058712-24-5 Catalog No: AG00JU4A MDL No:MFCD00115235
Product Description
Catalog Number:
AG00JU4A
Chemical Name:
(2E)-3-(2H-1,3-benzodioxol-5-yl)-1-(3-nitrophenyl)prop-2-en-1-one
CAS Number:
1058712-24-5
Molecular Formula:
C16H11NO5
Molecular Weight:
297.2622
MDL Number:
MFCD00115235
IUPAC Name:
(E)-3-(1,3-benzodioxol-5-yl)-1-(3-nitrophenyl)prop-2-en-1-one
InChI:
InChI=1S/C16H11NO5/c18-14(12-2-1-3-13(9-12)17(19)20)6-4-11-5-7-15-16(8-11)22-10-21-15/h1-9H,10H2/b6-4+
InChI Key:
MALGARLLWBWYQV-GQCTYLIASA-N
SMILES:
O=C(c1cccc(c1)[N+](=O)[O-])/C=C/c1ccc2c(c1)OCO2
NSC Number:
201456
Properties
Complexity:
458
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
297.064g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
297.266g/mol
Monoisotopic Mass:
297.064g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
81.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
Literature
| Title | Journal |
|---|---|
| Synthesis, biological evaluation, and molecular modeling of chalcone derivatives as potent inhibitors of Mycobacterium tuberculosis protein tyrosine phosphatases (PtpA and PtpB). | Journal of medicinal chemistry 20120112 |
| Synthetic chalcones as efficient inhibitors of Mycobacterium tuberculosis protein tyrosine phosphatase PtpA. | Bioorganic & medicinal chemistry letters 20081201 |
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