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88562-10-1 | 1,3-Cyclohexanedione, 2-(2-iodobenzoyl)-
CAS No: 88562-10-1 Catalog No: AG004DPV MDL No:
Product Description
Catalog Number:
AG004DPV
Chemical Name:
1,3-Cyclohexanedione, 2-(2-iodobenzoyl)-
CAS Number:
88562-10-1
Molecular Formula:
C13H11IO3
Molecular Weight:
342.1291
IUPAC Name:
2-(2-iodobenzoyl)cyclohexane-1,3-dione
InChI:
InChI=1S/C13H11IO3/c14-9-5-2-1-4-8(9)13(17)12-10(15)6-3-7-11(12)16/h1-2,4-5,12H,3,6-7H2
InChI Key:
OGHGLYVCKWVCJJ-UHFFFAOYSA-N
SMILES:
O=C1CCCC(=O)C1C(=O)c1ccccc1I
Properties
Complexity:
335
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
341.975g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
342.132g/mol
Monoisotopic Mass:
341.975g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
51.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
Literature
| Title | Journal |
|---|---|
| SAR studies of 2-o-substituted-benzoyl- and 2-alkanoyl-cyclohexane-1,3-diones as inhibitors of 4-hydroxyphenylpyruvate dioxygenase. | Bioorganic & medicinal chemistry letters 20000501 |
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