1-(2,4-dibromophenyl)-5-methylhexan-1-one

C13H16Br2O — CID 107944718

IUPAC1-(2,4-dibromophenyl)-5-methylhexan-1-one
SMILESCC(C)CCCC(=O)c1ccc(Br)cc1Br
InChIInChI=1S/C13H16Br2O/c1-9(2)4-3-5-13(16)11-7-6-10(14)8-12(11)15/h6-9H,3-5H2,1-2H3
InChIKeyOFRTZRLJJWSIFD-UHFFFAOYSA-N
MW348.08 g/mol
LogP5.22
Rot. Bonds5

About 1-(2,4-dibromophenyl)-5-methylhexan-1-one

1-(2,4-dibromophenyl)-5-methylhexan-1-one (PubChem CID 107944718) has the molecular formula C13H16Br2O and a molecular weight of 348.08 g/mol. Its IUPAC name is 1-(2,4-dibromophenyl)-5-methylhexan-1-one.

Molecular Properties

Compound Name1-(2,4-dibromophenyl)-5-methylhexan-1-one
PubChem CID107944718
Molecular FormulaC13H16Br2O
Molecular Weight348.08 g/mol
Exact Mass345.96
IUPAC Name1-(2,4-dibromophenyl)-5-methylhexan-1-one
SMILESCC(C)CCCC(=O)c1ccc(Br)cc1Br
InChIInChI=1S/C13H16Br2O/c1-9(2)4-3-5-13(16)11-7-6-10(14)8-12(11)15/h6-9H,3-5H2,1-2H3
InChIKeyOFRTZRLJJWSIFD-UHFFFAOYSA-N
XLogP5.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.08
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-bromo-4-chlorophenyl)-5-methylhexan-1-one
CID 107996604
1-(4-bromo-2-fluorophenyl)-5-methylhexan-1-one
CID 114905932
1-(2,4-dibromophenyl)-4-methylsulfonylbutan-1-one
CID 107944317
1-(2,4-dibromophenyl)-4-methylpent-4-en-1-one
CID 107944764
1-(2,4-dibromophenyl)-3-methylhexan-1-one
CID 107944387
2,4-dibromo-N,N-bis(2-methylpropyl)benzamide
CID 107951816
1-(2,4-dibromophenyl)pent-4-en-1-one
CID 107944518
1-(3-bromo-4-fluorophenyl)-5-methylhexan-1-one
CID 83161748
1-(3-bromothiophen-2-yl)-5-methylhexan-1-one
CID 115795448
1-(6-bromo-1-benzofuran-2-yl)-6-methylheptan-1-one
CID 170373557
4-bromo-2-hydroxy-N-(4-methylpentyl)benzamide
CID 63528181
2,4-dibromo-N-heptan-2-ylbenzamide
CID 114019926

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dibromophenyl)-5-methylhexan-1-one?
The IUPAC name of 1-(2,4-dibromophenyl)-5-methylhexan-1-one (CID 107944718) is 1-(2,4-dibromophenyl)-5-methylhexan-1-one.
What is the SMILES notation for 1-(2,4-dibromophenyl)-5-methylhexan-1-one?
The canonical SMILES for 1-(2,4-dibromophenyl)-5-methylhexan-1-one is CC(C)CCCC(=O)c1ccc(Br)cc1Br.
What is the InChIKey of 1-(2,4-dibromophenyl)-5-methylhexan-1-one?
The InChIKey is OFRTZRLJJWSIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2O/c1-9(2)4-3-5-13(16)11-7-6-10(14)8-12(11)15/h6-9H,3-5H2,1-2H3.
What are the key properties of 1-(2,4-dibromophenyl)-5-methylhexan-1-one?
1-(2,4-dibromophenyl)-5-methylhexan-1-one has a molecular weight of 348.08 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dibromophenyl)-5-methylhexan-1-one is sourced from PubChem (CID 107944718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).