1-(2-bromophenyl)-5-hydroxypentane-1,4-dione

C11H11BrO3 — CID 125478285

IUPAC1-(2-bromophenyl)-5-hydroxypentane-1,4-dione
SMILESO=C(CO)CCC(=O)c1ccccc1Br
InChIInChI=1S/C11H11BrO3/c12-10-4-2-1-3-9(10)11(15)6-5-8(14)7-13/h1-4,13H,5-7H2
InChIKeyYMCKTHYZQGHEHY-UHFFFAOYSA-N
MW271.11 g/mol
LogP1.97
Rot. Bonds5

About 1-(2-bromophenyl)-5-hydroxypentane-1,4-dione

1-(2-bromophenyl)-5-hydroxypentane-1,4-dione (PubChem CID 125478285) has the molecular formula C11H11BrO3 and a molecular weight of 271.11 g/mol. Its IUPAC name is 1-(2-bromophenyl)-5-hydroxypentane-1,4-dione.

Molecular Properties

Compound Name1-(2-bromophenyl)-5-hydroxypentane-1,4-dione
PubChem CID125478285
Molecular FormulaC11H11BrO3
Molecular Weight271.11 g/mol
Exact Mass269.99
IUPAC Name1-(2-bromophenyl)-5-hydroxypentane-1,4-dione
SMILESO=C(CO)CCC(=O)c1ccccc1Br
InChIInChI=1S/C11H11BrO3/c12-10-4-2-1-3-9(10)11(15)6-5-8(14)7-13/h1-4,13H,5-7H2
InChIKeyYMCKTHYZQGHEHY-UHFFFAOYSA-N
XLogP1.97
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.11
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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5-(4-Bromophenyl)-5-oxopentanoic acid
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CID 289780
5-Hydroxy-1-phenyl-1-pentanone
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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-5-hydroxypentane-1,4-dione?
The IUPAC name of 1-(2-bromophenyl)-5-hydroxypentane-1,4-dione (CID 125478285) is 1-(2-bromophenyl)-5-hydroxypentane-1,4-dione.
What is the SMILES notation for 1-(2-bromophenyl)-5-hydroxypentane-1,4-dione?
The canonical SMILES for 1-(2-bromophenyl)-5-hydroxypentane-1,4-dione is O=C(CO)CCC(=O)c1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)-5-hydroxypentane-1,4-dione?
The InChIKey is YMCKTHYZQGHEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO3/c12-10-4-2-1-3-9(10)11(15)6-5-8(14)7-13/h1-4,13H,5-7H2.
What are the key properties of 1-(2-bromophenyl)-5-hydroxypentane-1,4-dione?
1-(2-bromophenyl)-5-hydroxypentane-1,4-dione has a molecular weight of 271.11 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-5-hydroxypentane-1,4-dione is sourced from PubChem (CID 125478285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).