1-bromo-2-hex-4-yn-2-ylbenzene

C12H13Br — CID 83924125

IUPAC1-bromo-2-hex-4-yn-2-ylbenzene
SMILESCC#CCC(C)c1ccccc1Br
InChIInChI=1S/C12H13Br/c1-3-4-7-10(2)11-8-5-6-9-12(11)13/h5-6,8-10H,7H2,1-2H3
InChIKeyAPYAGQXPKHHWAT-UHFFFAOYSA-N
MW237.14 g/mol
LogP3.97
Rot. Bonds2

About 1-bromo-2-hex-4-yn-2-ylbenzene

1-bromo-2-hex-4-yn-2-ylbenzene (PubChem CID 83924125) has the molecular formula C12H13Br and a molecular weight of 237.14 g/mol. Its IUPAC name is 1-bromo-2-hex-4-yn-2-ylbenzene.

Molecular Properties

Compound Name1-bromo-2-hex-4-yn-2-ylbenzene
PubChem CID83924125
Molecular FormulaC12H13Br
Molecular Weight237.14 g/mol
Exact Mass236.02
IUPAC Name1-bromo-2-hex-4-yn-2-ylbenzene
SMILESCC#CCC(C)c1ccccc1Br
InChIInChI=1S/C12H13Br/c1-3-4-7-10(2)11-8-5-6-9-12(11)13/h5-6,8-10H,7H2,1-2H3
InChIKeyAPYAGQXPKHHWAT-UHFFFAOYSA-N
XLogP3.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.14
LogP ≤ 53.97
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

1,4-dibromo-2-hex-4-yn-2-ylbenzene
CID 83925838
N-[1-(2-bromophenyl)ethyl]but-2-yn-1-amine
CID 115865718
1-bromo-2-hex-4-yn-2-yl-4,5-dimethylbenzene
CID 83921906
1-(3-bromo-2-chlorophenyl)-N-methylpent-3-yn-1-amine
CID 115819876
4-(2-bromophenyl)-2-methylpentan-2-amine
CID 83913148
N-[2-(2-bromophenyl)propyl]-2-methylpropan-1-amine
CID 66436074
3-(2-bromophenyl)-N-methylbutan-1-amine
CID 83693034
1-bromo-2-heptan-2-ylbenzene
CID 59216916
2-(2-bromophenyl)propane-1-sulfonamide
CID 90319364
1-(3-bromo-2-fluorophenyl)-N-methylpent-3-yn-1-amine
CID 107952556
2-bromo-1-ethoxy-4-hex-4-yn-2-ylbenzene
CID 83926220
1-bromo-2-[(2R)-nonan-2-yl]benzene
CID 139715975

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-hex-4-yn-2-ylbenzene?
The IUPAC name of 1-bromo-2-hex-4-yn-2-ylbenzene (CID 83924125) is 1-bromo-2-hex-4-yn-2-ylbenzene.
What is the SMILES notation for 1-bromo-2-hex-4-yn-2-ylbenzene?
The canonical SMILES for 1-bromo-2-hex-4-yn-2-ylbenzene is CC#CCC(C)c1ccccc1Br.
What is the InChIKey of 1-bromo-2-hex-4-yn-2-ylbenzene?
The InChIKey is APYAGQXPKHHWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br/c1-3-4-7-10(2)11-8-5-6-9-12(11)13/h5-6,8-10H,7H2,1-2H3.
What are the key properties of 1-bromo-2-hex-4-yn-2-ylbenzene?
1-bromo-2-hex-4-yn-2-ylbenzene has a molecular weight of 237.14 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-hex-4-yn-2-ylbenzene is sourced from PubChem (CID 83924125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).