1-(5-bromo-2-methylphenyl)pentane-1,4-dione

C12H13BrO2 — CID 83556651

IUPAC1-(5-bromo-2-methylphenyl)pentane-1,4-dione
SMILESCC(=O)CCC(=O)c1cc(Br)ccc1C
InChIInChI=1S/C12H13BrO2/c1-8-3-5-10(13)7-11(8)12(15)6-4-9(2)14/h3,5,7H,4,6H2,1-2H3
InChIKeyWXIKRJBSSYNEFG-UHFFFAOYSA-N
MW269.14 g/mol
LogP3.31
Rot. Bonds4

About 1-(5-bromo-2-methylphenyl)pentane-1,4-dione

1-(5-bromo-2-methylphenyl)pentane-1,4-dione (PubChem CID 83556651) has the molecular formula C12H13BrO2 and a molecular weight of 269.14 g/mol. Its IUPAC name is 1-(5-bromo-2-methylphenyl)pentane-1,4-dione.

Molecular Properties

Compound Name1-(5-bromo-2-methylphenyl)pentane-1,4-dione
PubChem CID83556651
Molecular FormulaC12H13BrO2
Molecular Weight269.14 g/mol
Exact Mass268.01
IUPAC Name1-(5-bromo-2-methylphenyl)pentane-1,4-dione
SMILESCC(=O)CCC(=O)c1cc(Br)ccc1C
InChIInChI=1S/C12H13BrO2/c1-8-3-5-10(13)7-11(8)12(15)6-4-9(2)14/h3,5,7H,4,6H2,1-2H3
InChIKeyWXIKRJBSSYNEFG-UHFFFAOYSA-N
XLogP3.31
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.14
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-bromo-2-methylphenyl)decan-1-one
CID 114966443
1-(5-bromo-2-methylphenyl)hex-4-yn-1-one
CID 115801638
1-(5-bromo-2-methylphenyl)-2-(3,5-difluorophenyl)ethanone
CID 105412124
1-(5-bromo-2-methylphenyl)-2-(2-fluorophenyl)ethanone
CID 65308220
1-(5-bromo-2-methylphenyl)-2-(3-methylphenyl)ethanone
CID 65306864
1-(5-bromo-2-methylphenyl)-2-thiophen-3-ylethanone
CID 65307868
N-[2-(5-bromo-2-methylphenyl)ethyl]-4-oxopentanamide
CID 115176955
1-(5-bromo-2-methylphenyl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 65306863
1-(5-bromo-2-methylphenyl)-2-hydroxypropan-1-one
CID 83720106
5-amino-5-(5-bromo-2-methylphenyl)pentan-2-one
CID 116940760
1-(2,4-dibromophenyl)-4-methylpent-4-en-1-one
CID 107944764
5-bromo-N,N-bis(2-hydroxyethyl)-2-methylbenzamide
CID 65311466

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methylphenyl)pentane-1,4-dione?
The IUPAC name of 1-(5-bromo-2-methylphenyl)pentane-1,4-dione (CID 83556651) is 1-(5-bromo-2-methylphenyl)pentane-1,4-dione.
What is the SMILES notation for 1-(5-bromo-2-methylphenyl)pentane-1,4-dione?
The canonical SMILES for 1-(5-bromo-2-methylphenyl)pentane-1,4-dione is CC(=O)CCC(=O)c1cc(Br)ccc1C.
What is the InChIKey of 1-(5-bromo-2-methylphenyl)pentane-1,4-dione?
The InChIKey is WXIKRJBSSYNEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO2/c1-8-3-5-10(13)7-11(8)12(15)6-4-9(2)14/h3,5,7H,4,6H2,1-2H3.
What are the key properties of 1-(5-bromo-2-methylphenyl)pentane-1,4-dione?
1-(5-bromo-2-methylphenyl)pentane-1,4-dione has a molecular weight of 269.14 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methylphenyl)pentane-1,4-dione is sourced from PubChem (CID 83556651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).