1-(4-bromophenyl)-5-methylhex-1-yn-3-one

C13H13BrO — CID 138974868

IUPAC1-(4-bromophenyl)-5-methylhex-1-yn-3-one
SMILESCC(C)CC(=O)C#Cc1ccc(Br)cc1
InChIInChI=1S/C13H13BrO/c1-10(2)9-13(15)8-5-11-3-6-12(14)7-4-11/h3-4,6-7,10H,9H2,1-2H3
InChIKeyGWRVEQSVCFRERC-UHFFFAOYSA-N
MW265.15 g/mol
LogP3.42
Rot. Bonds2

About 1-(4-bromophenyl)-5-methylhex-1-yn-3-one

1-(4-bromophenyl)-5-methylhex-1-yn-3-one (PubChem CID 138974868) has the molecular formula C13H13BrO and a molecular weight of 265.15 g/mol. Its IUPAC name is 1-(4-bromophenyl)-5-methylhex-1-yn-3-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-5-methylhex-1-yn-3-one
PubChem CID138974868
Molecular FormulaC13H13BrO
Molecular Weight265.15 g/mol
Exact Mass264.01
IUPAC Name1-(4-bromophenyl)-5-methylhex-1-yn-3-one
SMILESCC(C)CC(=O)C#Cc1ccc(Br)cc1
InChIInChI=1S/C13H13BrO/c1-10(2)9-13(15)8-5-11-3-6-12(14)7-4-11/h3-4,6-7,10H,9H2,1-2H3
InChIKeyGWRVEQSVCFRERC-UHFFFAOYSA-N
XLogP3.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.15
LogP ≤ 53.42
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

5-methyl-1-(4-propylphenyl)hex-1-yn-3-one
CID 138963364
1-[4-(4-bromophenyl)but-3-yn-2-yl]-1-hydroxyurea
CID 19422130
1-[4-[2-(4-bromophenyl)ethynyl]phenyl]ethanone
CID 86068214
butyl 3-(4-bromophenyl)prop-2-ynoate
CID 56964333
1-(4-bromophenyl)-2-(2-methylpropylsulfanyl)ethanone
CID 43412794
1-(4-bromophenyl)-2-(3-methylbutylsulfanyl)ethanone
CID 107752789
N-(4-bromophenyl)sulfonyl-3-methylbutanamide
CID 47108774
1-(2-bromofuran-3-yl)-3-methylbutan-1-one
CID 106856556
(3S)-1-(4-bromophenyl)-3-methylhexane-1,5-dione
CID 51567159
3-(4-bromophenyl)-1,5-diphenylpent-4-yn-1-one
CID 71723905
2-(4-bromophenyl)-2-(3-methylbutanoylamino)acetic acid
CID 82095243
3-(4-bromophenyl)sulfinylbutanoic acid
CID 61304152

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-5-methylhex-1-yn-3-one?
The IUPAC name of 1-(4-bromophenyl)-5-methylhex-1-yn-3-one (CID 138974868) is 1-(4-bromophenyl)-5-methylhex-1-yn-3-one.
What is the SMILES notation for 1-(4-bromophenyl)-5-methylhex-1-yn-3-one?
The canonical SMILES for 1-(4-bromophenyl)-5-methylhex-1-yn-3-one is CC(C)CC(=O)C#Cc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-5-methylhex-1-yn-3-one?
The InChIKey is GWRVEQSVCFRERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO/c1-10(2)9-13(15)8-5-11-3-6-12(14)7-4-11/h3-4,6-7,10H,9H2,1-2H3.
What are the key properties of 1-(4-bromophenyl)-5-methylhex-1-yn-3-one?
1-(4-bromophenyl)-5-methylhex-1-yn-3-one has a molecular weight of 265.15 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-5-methylhex-1-yn-3-one is sourced from PubChem (CID 138974868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).