1-(3-bromophenyl)hex-4-yn-1-one

C12H11BrO — CID 104803054

IUPAC1-(3-bromophenyl)hex-4-yn-1-one
SMILESCC#CCCC(=O)c1cccc(Br)c1
InChIInChI=1S/C12H11BrO/c1-2-3-4-8-12(14)10-6-5-7-11(13)9-10/h5-7,9H,4,8H2,1H3
InChIKeyGUBXLKAIEVKATD-UHFFFAOYSA-N
MW251.12 g/mol
LogP3.44
Rot. Bonds3

About 1-(3-bromophenyl)hex-4-yn-1-one

1-(3-bromophenyl)hex-4-yn-1-one (PubChem CID 104803054) has the molecular formula C12H11BrO and a molecular weight of 251.12 g/mol. Its IUPAC name is 1-(3-bromophenyl)hex-4-yn-1-one.

Molecular Properties

Compound Name1-(3-bromophenyl)hex-4-yn-1-one
PubChem CID104803054
Molecular FormulaC12H11BrO
Molecular Weight251.12 g/mol
Exact Mass250.00
IUPAC Name1-(3-bromophenyl)hex-4-yn-1-one
SMILESCC#CCCC(=O)c1cccc(Br)c1
InChIInChI=1S/C12H11BrO/c1-2-3-4-8-12(14)10-6-5-7-11(13)9-10/h5-7,9H,4,8H2,1H3
InChIKeyGUBXLKAIEVKATD-UHFFFAOYSA-N
XLogP3.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.12
LogP ≤ 53.44
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

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1-(3-bromo-5-chlorophenyl)hex-4-yn-1-one
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3-amino-1-(3-bromophenyl)propan-1-one;hydrochloride
CID 91971197
1-(3-bromophenyl)propan-1-one;ethane
CID 145351715
1-(3-bromophenyl)dodecan-1-one
CID 146009457
but-2-ynyl 3-bromobenzoate
CID 71391347
1-(3-bromophenyl)-3-[2-(dimethylamino)ethyl-methylamino]propan-1-one
CID 63700510
1-(3-bromophenyl)-2-iodoethanone
CID 22380807
1-(3-bromophenyl)-2-(4-bromophenyl)ethanone
CID 55026809
1-(3-bromophenyl)-2-propan-2-ylsulfinylethanone
CID 64639156
1-(3-bromophenyl)-4-(2-chlorophenyl)butane-1,4-dione
CID 90363452

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)hex-4-yn-1-one?
The IUPAC name of 1-(3-bromophenyl)hex-4-yn-1-one (CID 104803054) is 1-(3-bromophenyl)hex-4-yn-1-one.
What is the SMILES notation for 1-(3-bromophenyl)hex-4-yn-1-one?
The canonical SMILES for 1-(3-bromophenyl)hex-4-yn-1-one is CC#CCCC(=O)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)hex-4-yn-1-one?
The InChIKey is GUBXLKAIEVKATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO/c1-2-3-4-8-12(14)10-6-5-7-11(13)9-10/h5-7,9H,4,8H2,1H3.
What are the key properties of 1-(3-bromophenyl)hex-4-yn-1-one?
1-(3-bromophenyl)hex-4-yn-1-one has a molecular weight of 251.12 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)hex-4-yn-1-one is sourced from PubChem (CID 104803054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).