1-(2-bromo-4-chlorophenyl)-5-methylhexan-1-one

C13H16BrClO — CID 107996604

IUPAC1-(2-bromo-4-chlorophenyl)-5-methylhexan-1-one
SMILESCC(C)CCCC(=O)c1ccc(Cl)cc1Br
InChIInChI=1S/C13H16BrClO/c1-9(2)4-3-5-13(16)11-7-6-10(15)8-12(11)14/h6-9H,3-5H2,1-2H3
InChIKeyJGPDAEYMBRERPR-UHFFFAOYSA-N
MW303.63 g/mol
LogP5.11
Rot. Bonds5

About 1-(2-bromo-4-chlorophenyl)-5-methylhexan-1-one

1-(2-bromo-4-chlorophenyl)-5-methylhexan-1-one (PubChem CID 107996604) has the molecular formula C13H16BrClO and a molecular weight of 303.63 g/mol. Its IUPAC name is 1-(2-bromo-4-chlorophenyl)-5-methylhexan-1-one.

Molecular Properties

Compound Name1-(2-bromo-4-chlorophenyl)-5-methylhexan-1-one
PubChem CID107996604
Molecular FormulaC13H16BrClO
Molecular Weight303.63 g/mol
Exact Mass302.01
IUPAC Name1-(2-bromo-4-chlorophenyl)-5-methylhexan-1-one
SMILESCC(C)CCCC(=O)c1ccc(Cl)cc1Br
InChIInChI=1S/C13H16BrClO/c1-9(2)4-3-5-13(16)11-7-6-10(15)8-12(11)14/h6-9H,3-5H2,1-2H3
InChIKeyJGPDAEYMBRERPR-UHFFFAOYSA-N
XLogP5.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.63
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2,4-dibromophenyl)-5-methylhexan-1-one
CID 107944718
1-(2-bromo-4-chlorophenyl)-3-methylsulfanylpropan-1-one
CID 107988698
1-(4-bromo-2-fluorophenyl)-5-methylhexan-1-one
CID 114905932
1-(2-bromo-4-chlorophenyl)-4-methylpent-4-en-1-one
CID 107996687
1-(2-bromo-4-chlorophenyl)-2-chloroethanone
CID 103693977
1-(2-bromo-4-chlorophenyl)-2-hydroxyethanone
CID 157216536
1-(3-bromo-4-fluorophenyl)-5-methylhexan-1-one
CID 83161748
1-(2-bromo-5-chlorophenyl)pentan-1-one
CID 83988325
2-bromo-4-chloro-N-(4-hydroxybutan-2-yl)benzamide
CID 103825446
1-(2,4-dichlorophenyl)hexan-1-one
CID 57230005
1-(2-bromo-4-chlorophenyl)-2-(4-methylphenyl)ethanone
CID 107988680
2-bromo-4-chloro-N-(5-hydroxy-4-methylpentyl)benzamide
CID 103862023

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-chlorophenyl)-5-methylhexan-1-one?
The IUPAC name of 1-(2-bromo-4-chlorophenyl)-5-methylhexan-1-one (CID 107996604) is 1-(2-bromo-4-chlorophenyl)-5-methylhexan-1-one.
What is the SMILES notation for 1-(2-bromo-4-chlorophenyl)-5-methylhexan-1-one?
The canonical SMILES for 1-(2-bromo-4-chlorophenyl)-5-methylhexan-1-one is CC(C)CCCC(=O)c1ccc(Cl)cc1Br.
What is the InChIKey of 1-(2-bromo-4-chlorophenyl)-5-methylhexan-1-one?
The InChIKey is JGPDAEYMBRERPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClO/c1-9(2)4-3-5-13(16)11-7-6-10(15)8-12(11)14/h6-9H,3-5H2,1-2H3.
What are the key properties of 1-(2-bromo-4-chlorophenyl)-5-methylhexan-1-one?
1-(2-bromo-4-chlorophenyl)-5-methylhexan-1-one has a molecular weight of 303.63 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-chlorophenyl)-5-methylhexan-1-one is sourced from PubChem (CID 107996604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).