1-(2-bromoethynyl)-4-pentylbenzene

C13H15Br — CID 14716422

IUPAC1-(2-bromoethynyl)-4-pentylbenzene
SMILESCCCCCc1ccc(C#CBr)cc1
InChIInChI=1S/C13H15Br/c1-2-3-4-5-12-6-8-13(9-7-12)10-11-14/h6-9H,2-5H2,1H3
InChIKeyZCPZANQVZAJYEL-UHFFFAOYSA-N
MW251.17 g/mol
LogP4.12
Rot. Bonds4

About 1-(2-bromoethynyl)-4-pentylbenzene

1-(2-bromoethynyl)-4-pentylbenzene (PubChem CID 14716422) has the molecular formula C13H15Br and a molecular weight of 251.17 g/mol. Its IUPAC name is 1-(2-bromoethynyl)-4-pentylbenzene.

Molecular Properties

Compound Name1-(2-bromoethynyl)-4-pentylbenzene
PubChem CID14716422
Molecular FormulaC13H15Br
Molecular Weight251.17 g/mol
Exact Mass250.04
IUPAC Name1-(2-bromoethynyl)-4-pentylbenzene
SMILESCCCCCc1ccc(C#CBr)cc1
InChIInChI=1S/C13H15Br/c1-2-3-4-5-12-6-8-13(9-7-12)10-11-14/h6-9H,2-5H2,1H3
InChIKeyZCPZANQVZAJYEL-UHFFFAOYSA-N
XLogP4.12
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 ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
1-(2-fluoroethynyl)-4-pentylbenzene
CID 18960146
1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 19899704
1-octyl-4-[4-(4-octylphenyl)buta-1,3-diynyl]benzene
CID 100934504
1-bromo-4-[2-(4-nonylphenyl)ethynyl]benzene
CID 71382203
1-methyl-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 19899706
1,2,3,4,5,6-hexakis[2-(4-nonylphenyl)ethynyl]benzene
CID 20581935
1-pentyl-4-(2-phenylethynyl)benzene
CID 59931513
1-ethynyl-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 86053598
4-[2-(4-pentylphenyl)ethynyl]benzonitrile
CID 57358257
[4-[2-(4-hexylphenyl)ethynyl]phenyl]methanamine
CID 150614659
1-heptyl-4-[(E)-6-(4-hexylphenyl)hex-3-en-1,5-diynyl]benzene
CID 19425004

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethynyl)-4-pentylbenzene?
The IUPAC name of 1-(2-bromoethynyl)-4-pentylbenzene (CID 14716422) is 1-(2-bromoethynyl)-4-pentylbenzene.
What is the SMILES notation for 1-(2-bromoethynyl)-4-pentylbenzene?
The canonical SMILES for 1-(2-bromoethynyl)-4-pentylbenzene is CCCCCc1ccc(C#CBr)cc1.
What is the InChIKey of 1-(2-bromoethynyl)-4-pentylbenzene?
The InChIKey is ZCPZANQVZAJYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br/c1-2-3-4-5-12-6-8-13(9-7-12)10-11-14/h6-9H,2-5H2,1H3.
What are the key properties of 1-(2-bromoethynyl)-4-pentylbenzene?
1-(2-bromoethynyl)-4-pentylbenzene has a molecular weight of 251.17 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethynyl)-4-pentylbenzene is sourced from PubChem (CID 14716422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).