2-bromo-1-hex-3-ynyl-4-methylbenzene

C13H15Br — CID 83924484

IUPAC2-bromo-1-hex-3-ynyl-4-methylbenzene
SMILESCCC#CCCc1ccc(C)cc1Br
InChIInChI=1S/C13H15Br/c1-3-4-5-6-7-12-9-8-11(2)10-13(12)14/h8-10H,3,6-7H2,1-2H3
InChIKeyQGGZBBZSPRGILO-UHFFFAOYSA-N
MW251.17 g/mol
LogP4.10
Rot. Bonds2

About 2-bromo-1-hex-3-ynyl-4-methylbenzene

2-bromo-1-hex-3-ynyl-4-methylbenzene (PubChem CID 83924484) has the molecular formula C13H15Br and a molecular weight of 251.17 g/mol. Its IUPAC name is 2-bromo-1-hex-3-ynyl-4-methylbenzene.

Molecular Properties

Compound Name2-bromo-1-hex-3-ynyl-4-methylbenzene
PubChem CID83924484
Molecular FormulaC13H15Br
Molecular Weight251.17 g/mol
Exact Mass250.04
IUPAC Name2-bromo-1-hex-3-ynyl-4-methylbenzene
SMILESCCC#CCCc1ccc(C)cc1Br
InChIInChI=1S/C13H15Br/c1-3-4-5-6-7-12-9-8-11(2)10-13(12)14/h8-10H,3,6-7H2,1-2H3
InChIKeyQGGZBBZSPRGILO-UHFFFAOYSA-N
XLogP4.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.17
LogP ≤ 54.10
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

3-(2-bromo-4-methylphenyl)propanenitrile
CID 82054480
2-bromo-1-but-3-ynyl-4-methylbenzene
CID 83924480
4-hex-3-ynyl-3-methylphenol
CID 83923359
N-[(2-bromo-4-methylphenyl)methyl]pent-3-yn-1-amine
CID 115978395
4-(2-bromo-4-methylphenyl)butanethioamide
CID 83924462
1-(2-bromo-4-methylphenyl)butan-2-amine;hydrochloride
CID 170889223
2-(2-bromo-4-methylphenyl)acetamide
CID 158519264
(2S)-1-(2-bromo-4-methylphenyl)propan-2-amine
CID 131058214
3-(2-bromo-4-methylphenyl)-2-methylpropanoic acid
CID 83731619
(2S)-3-(2-bromo-4-methylphenyl)-2-chloropropanenitrile
CID 93195030
4-fluoro-2-hex-3-ynyl-1-methoxybenzene
CID 83943934
1-[3-(2-bromo-4-methylphenyl)propyl]piperazine
CID 82308191

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-hex-3-ynyl-4-methylbenzene?
The IUPAC name of 2-bromo-1-hex-3-ynyl-4-methylbenzene (CID 83924484) is 2-bromo-1-hex-3-ynyl-4-methylbenzene.
What is the SMILES notation for 2-bromo-1-hex-3-ynyl-4-methylbenzene?
The canonical SMILES for 2-bromo-1-hex-3-ynyl-4-methylbenzene is CCC#CCCc1ccc(C)cc1Br.
What is the InChIKey of 2-bromo-1-hex-3-ynyl-4-methylbenzene?
The InChIKey is QGGZBBZSPRGILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br/c1-3-4-5-6-7-12-9-8-11(2)10-13(12)14/h8-10H,3,6-7H2,1-2H3.
What are the key properties of 2-bromo-1-hex-3-ynyl-4-methylbenzene?
2-bromo-1-hex-3-ynyl-4-methylbenzene has a molecular weight of 251.17 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-hex-3-ynyl-4-methylbenzene is sourced from PubChem (CID 83924484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).