2-(4-bromophenyl)pent-4-ynoic acid

C11H9BrO2 — CID 79440084

IUPAC2-(4-bromophenyl)pent-4-ynoic acid
SMILESC#CCC(C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C11H9BrO2/c1-2-3-10(11(13)14)8-4-6-9(12)7-5-8/h1,4-7,10H,3H2,(H,13,14)
InChIKeyUXQZHARLNYDHMH-UHFFFAOYSA-N
MW253.09 g/mol
LogP2.64
Rot. Bonds3

About 2-(4-bromophenyl)pent-4-ynoic acid

2-(4-bromophenyl)pent-4-ynoic acid (PubChem CID 79440084) has the molecular formula C11H9BrO2 and a molecular weight of 253.09 g/mol. Its IUPAC name is 2-(4-bromophenyl)pent-4-ynoic acid.

Molecular Properties

Compound Name2-(4-bromophenyl)pent-4-ynoic acid
PubChem CID79440084
Molecular FormulaC11H9BrO2
Molecular Weight253.09 g/mol
Exact Mass251.98
IUPAC Name2-(4-bromophenyl)pent-4-ynoic acid
SMILESC#CCC(C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C11H9BrO2/c1-2-3-10(11(13)14)8-4-6-9(12)7-5-8/h1,4-7,10H,3H2,(H,13,14)
InChIKeyUXQZHARLNYDHMH-UHFFFAOYSA-N
XLogP2.64
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.09
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(4-bromophenyl)butanoic acid
CID 38988623
2-(4-bromophenyl)-5-chloro-4-oxopentanoic acid
CID 123918918
2-(4-bromophenyl)-4-methylhexanoic acid
CID 79440321
3-(4-bromophenyl)-2-(4-fluorophenyl)propanoic acid
CID 79434042
2-(4-bromophenyl)-3-pyrimidin-2-ylpropanoic acid
CID 79440396
2-(4-bromophenyl)-3-(3,5-difluorophenyl)propanoic acid
CID 105404805
2-(4-bromophenyl)-3-(2,6-difluorophenyl)propanoic acid
CID 114930825
2-(4-bromophenyl)-3-morpholin-4-ylpropanoic acid
CID 82095248
2-(4-bromophenyl)-4-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 112590791
2-(4-fluorophenyl)hex-5-ynoic acid
CID 79434370
(2S)-2-(4-bromophenyl)-5-ethoxy-4-methyl-5-oxopentanoic acid
CID 90185729
2-(4-bromophenyl)-3-(2,3-difluorophenyl)propanoic acid
CID 79440089

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)pent-4-ynoic acid?
The IUPAC name of 2-(4-bromophenyl)pent-4-ynoic acid (CID 79440084) is 2-(4-bromophenyl)pent-4-ynoic acid.
What is the SMILES notation for 2-(4-bromophenyl)pent-4-ynoic acid?
The canonical SMILES for 2-(4-bromophenyl)pent-4-ynoic acid is C#CCC(C(=O)O)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)pent-4-ynoic acid?
The InChIKey is UXQZHARLNYDHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrO2/c1-2-3-10(11(13)14)8-4-6-9(12)7-5-8/h1,4-7,10H,3H2,(H,13,14).
What are the key properties of 2-(4-bromophenyl)pent-4-ynoic acid?
2-(4-bromophenyl)pent-4-ynoic acid has a molecular weight of 253.09 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)pent-4-ynoic acid is sourced from PubChem (CID 79440084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).