1,4-dibromo-2-hex-4-yn-2-ylbenzene

C12H12Br2 — CID 83925838

IUPAC1,4-dibromo-2-hex-4-yn-2-ylbenzene
SMILESCC#CCC(C)c1cc(Br)ccc1Br
InChIInChI=1S/C12H12Br2/c1-3-4-5-9(2)11-8-10(13)6-7-12(11)14/h6-9H,5H2,1-2H3
InChIKeyCUXLVZQZUUDKKH-UHFFFAOYSA-N
MW316.04 g/mol
LogP4.73
Rot. Bonds2

About 1,4-dibromo-2-hex-4-yn-2-ylbenzene

1,4-dibromo-2-hex-4-yn-2-ylbenzene (PubChem CID 83925838) has the molecular formula C12H12Br2 and a molecular weight of 316.04 g/mol. Its IUPAC name is 1,4-dibromo-2-hex-4-yn-2-ylbenzene.

Molecular Properties

Compound Name1,4-dibromo-2-hex-4-yn-2-ylbenzene
PubChem CID83925838
Molecular FormulaC12H12Br2
Molecular Weight316.04 g/mol
Exact Mass313.93
IUPAC Name1,4-dibromo-2-hex-4-yn-2-ylbenzene
SMILESCC#CCC(C)c1cc(Br)ccc1Br
InChIInChI=1S/C12H12Br2/c1-3-4-5-9(2)11-8-10(13)6-7-12(11)14/h6-9H,5H2,1-2H3
InChIKeyCUXLVZQZUUDKKH-UHFFFAOYSA-N
XLogP4.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.04
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-2-hex-4-yn-2-ylbenzene
CID 83924125
1-bromo-2-hex-4-yn-2-yl-4,5-dimethylbenzene
CID 83921906
1-(2,5-dibromophenyl)-N-ethylhex-4-yn-1-amine
CID 105037425
2-bromo-1-ethoxy-4-hex-4-yn-2-ylbenzene
CID 83926220
1-(2-bromo-5-fluorophenyl)pent-3-yn-1-ol
CID 115779984
4-(2,5-dibromophenyl)-3,4-dihydroxybutanenitrile
CID 171902047
1-(2,5-dibromophenyl)-3-methylbutan-1-ol
CID 61100587
(1R)-1-(2,5-dibromophenyl)-2-fluoroethanamine;hydrochloride
CID 171235024
1-(2,4-dibromophenyl)hex-4-yn-1-ol
CID 107947793
(2-bromo-5-methylphenyl)-(2,5-dibromophenyl)methanamine
CID 81110281
1,4-dibromo-2-[bromo-(3,5-dimethylphenyl)methyl]benzene
CID 63437775
(2,5-dibromophenyl)-(5-methylfuran-2-yl)methanol
CID 61099394

Frequently Asked Questions

What is the IUPAC name of 1,4-dibromo-2-hex-4-yn-2-ylbenzene?
The IUPAC name of 1,4-dibromo-2-hex-4-yn-2-ylbenzene (CID 83925838) is 1,4-dibromo-2-hex-4-yn-2-ylbenzene.
What is the SMILES notation for 1,4-dibromo-2-hex-4-yn-2-ylbenzene?
The canonical SMILES for 1,4-dibromo-2-hex-4-yn-2-ylbenzene is CC#CCC(C)c1cc(Br)ccc1Br.
What is the InChIKey of 1,4-dibromo-2-hex-4-yn-2-ylbenzene?
The InChIKey is CUXLVZQZUUDKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br2/c1-3-4-5-9(2)11-8-10(13)6-7-12(11)14/h6-9H,5H2,1-2H3.
What are the key properties of 1,4-dibromo-2-hex-4-yn-2-ylbenzene?
1,4-dibromo-2-hex-4-yn-2-ylbenzene has a molecular weight of 316.04 g/mol, XLogP of 4.73, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibromo-2-hex-4-yn-2-ylbenzene is sourced from PubChem (CID 83925838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).