2-(4-bromophenyl)-3-hydroxy-6-methylpyran-4-one

C12H9BrO3 — CID 150681279

IUPAC2-(4-bromophenyl)-3-hydroxy-6-methylpyran-4-one
SMILESCc1cc(=O)c(O)c(-c2ccc(Br)cc2)o1
InChIInChI=1S/C12H9BrO3/c1-7-6-10(14)11(15)12(16-7)8-2-4-9(13)5-3-8/h2-6,15H,1H3
InChIKeyJHXRZLVGFICDAY-UHFFFAOYSA-N
MW281.11 g/mol
LogP3.08
Rot. Bonds1

About 2-(4-bromophenyl)-3-hydroxy-6-methylpyran-4-one

2-(4-bromophenyl)-3-hydroxy-6-methylpyran-4-one (PubChem CID 150681279) has the molecular formula C12H9BrO3 and a molecular weight of 281.11 g/mol. Its IUPAC name is 2-(4-bromophenyl)-3-hydroxy-6-methylpyran-4-one.

Molecular Properties

Compound Name2-(4-bromophenyl)-3-hydroxy-6-methylpyran-4-one
PubChem CID150681279
Molecular FormulaC12H9BrO3
Molecular Weight281.11 g/mol
Exact Mass279.97
IUPAC Name2-(4-bromophenyl)-3-hydroxy-6-methylpyran-4-one
SMILESCc1cc(=O)c(O)c(-c2ccc(Br)cc2)o1
InChIInChI=1S/C12H9BrO3/c1-7-6-10(14)11(15)12(16-7)8-2-4-9(13)5-3-8/h2-6,15H,1H3
InChIKeyJHXRZLVGFICDAY-UHFFFAOYSA-N
XLogP3.08
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.11
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromophenyl)-6-methylpyran-4-one
CID 101175754
3-(4-chlorophenyl)-4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-2H-1,2-oxazol-5-one
CID 172877013
2-[2-(6-bromo-1H-indol-3-yl)-4-(4-hydroxy-3-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one
CID 154925301
3-hydroxy-2-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-6-methylpyran-4-one
CID 146026429
5,7-dibromo-3-hydroxy-2-(4-methylphenyl)chromen-4-one
CID 162675191
2-(4-bromophenyl)-3-hydroxy-7-(methoxymethoxy)chromen-4-one
CID 163381475
2-[2-(3,4-dihydroxyphenyl)-4-(4-hydroxy-3-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one
CID 154925386
3-[2-(4-bromophenyl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propyl]-4-hydroxy-6-methylpyran-2-one
CID 54713361
6-(4-chlorophenyl)-5-hydroxy-4-oxopyran-2-carboxylic acid
CID 15578402
3-hydroxy-2-[4-(4-hydroxy-3-methoxyphenyl)-2-(2-hydroxyphenyl)-1H-imidazol-5-yl]-6-methylpyran-4-one
CID 154925407
2-[5-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-4-(4-methoxyphenyl)-1H-imidazol-2-yl]benzoic acid
CID 135638731
2-(4-bromophenyl)-5-chloro-3-hydroxypyrano[2,3-c]pyridin-4-one
CID 129139347

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-3-hydroxy-6-methylpyran-4-one?
The IUPAC name of 2-(4-bromophenyl)-3-hydroxy-6-methylpyran-4-one (CID 150681279) is 2-(4-bromophenyl)-3-hydroxy-6-methylpyran-4-one.
What is the SMILES notation for 2-(4-bromophenyl)-3-hydroxy-6-methylpyran-4-one?
The canonical SMILES for 2-(4-bromophenyl)-3-hydroxy-6-methylpyran-4-one is Cc1cc(=O)c(O)c(-c2ccc(Br)cc2)o1.
What is the InChIKey of 2-(4-bromophenyl)-3-hydroxy-6-methylpyran-4-one?
The InChIKey is JHXRZLVGFICDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrO3/c1-7-6-10(14)11(15)12(16-7)8-2-4-9(13)5-3-8/h2-6,15H,1H3.
What are the key properties of 2-(4-bromophenyl)-3-hydroxy-6-methylpyran-4-one?
2-(4-bromophenyl)-3-hydroxy-6-methylpyran-4-one has a molecular weight of 281.11 g/mol, XLogP of 3.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-3-hydroxy-6-methylpyran-4-one is sourced from PubChem (CID 150681279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).