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Home > Nitro Compounds > 100527-31-9
100527-31-9 | Ethanedione, bis(4-hydroxy-3-nitrophenyl)- (9CI)
CAS No: 100527-31-9 Catalog No: AG000290 MDL No:
Product Description
Catalog Number:
AG000290
Chemical Name:
Ethanedione, bis(4-hydroxy-3-nitrophenyl)- (9CI)
CAS Number:
100527-31-9
Molecular Formula:
C14H8N2O8
Molecular Weight:
332.2219
IUPAC Name:
1,2-bis(4-hydroxy-3-nitrophenyl)ethane-1,2-dione
InChI:
InChI=1S/C14H8N2O8/c17-11-3-1-7(5-9(11)15(21)22)13(19)14(20)8-2-4-12(18)10(6-8)16(23)24/h1-6,17-18H
InChI Key:
FGSBLNUFHHXQKM-UHFFFAOYSA-N
SMILES:
O=C(C(=O)c1ccc(c(c1)[N+](=O)[O-])O)c1ccc(c(c1)[N+](=O)[O-])O
Properties
Complexity:
492
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
332.028g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
332.224g/mol
Monoisotopic Mass:
332.028g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
166A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3
Literature
| Title | Journal |
|---|---|
| Identification and characterization of novel benzil (diphenylethane-1,2-dione) analogues as inhibitors of mammalian carboxylesterases. | Journal of medicinal chemistry 20050421 |
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