1-bromo-3-hept-1-yn-4-ylbenzene

C13H15Br — CID 83924032

IUPAC1-bromo-3-hept-1-yn-4-ylbenzene
SMILESC#CCC(CCC)c1cccc(Br)c1
InChIInChI=1S/C13H15Br/c1-3-6-11(7-4-2)12-8-5-9-13(14)10-12/h1,5,8-11H,4,6-7H2,2H3
InChIKeyWKGQIRHXGBFJNO-UHFFFAOYSA-N
MW251.17 g/mol
LogP4.36
Rot. Bonds4

About 1-bromo-3-hept-1-yn-4-ylbenzene

1-bromo-3-hept-1-yn-4-ylbenzene (PubChem CID 83924032) has the molecular formula C13H15Br and a molecular weight of 251.17 g/mol. Its IUPAC name is 1-bromo-3-hept-1-yn-4-ylbenzene.

Molecular Properties

Compound Name1-bromo-3-hept-1-yn-4-ylbenzene
PubChem CID83924032
Molecular FormulaC13H15Br
Molecular Weight251.17 g/mol
Exact Mass250.04
IUPAC Name1-bromo-3-hept-1-yn-4-ylbenzene
SMILESC#CCC(CCC)c1cccc(Br)c1
InChIInChI=1S/C13H15Br/c1-3-6-11(7-4-2)12-8-5-9-13(14)10-12/h1,5,8-11H,4,6-7H2,2H3
InChIKeyWKGQIRHXGBFJNO-UHFFFAOYSA-N
XLogP4.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.17
LogP ≤ 54.36
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-hept-1-yn-4-yl-3-methoxybenzene
CID 83928957
1-(3-bromophenyl)-N-propylbut-3-yn-1-amine
CID 62235331
N-[1-(3-bromophenyl)propyl]pent-4-yn-2-amine
CID 115725334
1-(3-bromophenyl)butan-1-ol
CID 18417756
1-bromo-3-(1-bromoheptan-2-yl)benzene
CID 79433772
4-hept-1-yn-4-yl-2-(hydroxymethyl)phenol
CID 83920854
3-hex-5-yn-3-ylphenol
CID 83930314
N-[1-(3-bromophenyl)ethyl]hexan-3-amine
CID 63477251
1-(3-bromophenyl)hexan-1-amine
CID 62602572
2-(3-bromophenyl)-N-propylbutan-1-amine
CID 79443196
1,2-difluoro-3-hept-1-yn-4-ylbenzene
CID 83925513
1-bromo-3-(1-chloro-3-methylhexan-2-yl)benzene
CID 107893281

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-hept-1-yn-4-ylbenzene?
The IUPAC name of 1-bromo-3-hept-1-yn-4-ylbenzene (CID 83924032) is 1-bromo-3-hept-1-yn-4-ylbenzene.
What is the SMILES notation for 1-bromo-3-hept-1-yn-4-ylbenzene?
The canonical SMILES for 1-bromo-3-hept-1-yn-4-ylbenzene is C#CCC(CCC)c1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-hept-1-yn-4-ylbenzene?
The InChIKey is WKGQIRHXGBFJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br/c1-3-6-11(7-4-2)12-8-5-9-13(14)10-12/h1,5,8-11H,4,6-7H2,2H3.
What are the key properties of 1-bromo-3-hept-1-yn-4-ylbenzene?
1-bromo-3-hept-1-yn-4-ylbenzene has a molecular weight of 251.17 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-hept-1-yn-4-ylbenzene is sourced from PubChem (CID 83924032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).