1-(3-bromo-5-chlorophenyl)hex-4-yn-1-one

C12H10BrClO — CID 107944754

IUPAC1-(3-bromo-5-chlorophenyl)hex-4-yn-1-one
SMILESCC#CCCC(=O)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C12H10BrClO/c1-2-3-4-5-12(15)9-6-10(13)8-11(14)7-9/h6-8H,4-5H2,1H3
InChIKeyWDPOLBVFTVOGLB-UHFFFAOYSA-N
MW285.57 g/mol
LogP4.09
Rot. Bonds3

About 1-(3-bromo-5-chlorophenyl)hex-4-yn-1-one

1-(3-bromo-5-chlorophenyl)hex-4-yn-1-one (PubChem CID 107944754) has the molecular formula C12H10BrClO and a molecular weight of 285.57 g/mol. Its IUPAC name is 1-(3-bromo-5-chlorophenyl)hex-4-yn-1-one.

Molecular Properties

Compound Name1-(3-bromo-5-chlorophenyl)hex-4-yn-1-one
PubChem CID107944754
Molecular FormulaC12H10BrClO
Molecular Weight285.57 g/mol
Exact Mass283.96
IUPAC Name1-(3-bromo-5-chlorophenyl)hex-4-yn-1-one
SMILESCC#CCCC(=O)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C12H10BrClO/c1-2-3-4-5-12(15)9-6-10(13)8-11(14)7-9/h6-8H,4-5H2,1H3
InChIKeyWDPOLBVFTVOGLB-UHFFFAOYSA-N
XLogP4.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.57
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromophenyl)hex-4-yn-1-one
CID 104803054
3-(3-bromo-5-chlorophenyl)-3-oxopropanenitrile
CID 98041795
1,2-bis(3-bromo-5-chlorophenyl)ethane-1,2-dione
CID 139745262
1-(5-bromo-2-methylphenyl)hex-4-yn-1-one
CID 115801638
1-(2,5-dichlorophenyl)hex-4-yn-1-one
CID 115801520
1-(3,4,5-trimethoxyphenyl)hex-4-yn-1-one
CID 115801613
1-(3-bromo-5-chlorophenyl)-4-phenylbutan-1-one
CID 114019104
1-(3-bromo-5-chlorophenyl)-2-(4-tert-butylphenyl)ethanone
CID 107944369
3-bromo-5-chlorobenzoyl chloride
CID 50998129
1-(3-amino-5-chlorophenyl)pent-3-yn-1-one
CID 116597316
1-(4-bromo-2-fluorophenyl)hex-4-yn-1-one
CID 114905936
1-(4-iodophenyl)hex-4-yn-1-one
CID 115801652

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-chlorophenyl)hex-4-yn-1-one?
The IUPAC name of 1-(3-bromo-5-chlorophenyl)hex-4-yn-1-one (CID 107944754) is 1-(3-bromo-5-chlorophenyl)hex-4-yn-1-one.
What is the SMILES notation for 1-(3-bromo-5-chlorophenyl)hex-4-yn-1-one?
The canonical SMILES for 1-(3-bromo-5-chlorophenyl)hex-4-yn-1-one is CC#CCCC(=O)c1cc(Cl)cc(Br)c1.
What is the InChIKey of 1-(3-bromo-5-chlorophenyl)hex-4-yn-1-one?
The InChIKey is WDPOLBVFTVOGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClO/c1-2-3-4-5-12(15)9-6-10(13)8-11(14)7-9/h6-8H,4-5H2,1H3.
What are the key properties of 1-(3-bromo-5-chlorophenyl)hex-4-yn-1-one?
1-(3-bromo-5-chlorophenyl)hex-4-yn-1-one has a molecular weight of 285.57 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-chlorophenyl)hex-4-yn-1-one is sourced from PubChem (CID 107944754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).