4-(4-cyanophenyl)but-3-ynoic acid

C11H7NO2 — CID 91875085

IUPAC4-(4-cyanophenyl)but-3-ynoic acid
SMILESN#Cc1ccc(C#CCC(=O)O)cc1
InChIInChI=1S/C11H7NO2/c12-8-10-6-4-9(5-7-10)2-1-3-11(13)14/h4-7H,3H2,(H,13,14)
InChIKeyHUNBNTYTLXESSE-UHFFFAOYSA-N
MW185.18 g/mol
LogP1.38
Rot. Bonds1

About 4-(4-cyanophenyl)but-3-ynoic acid

4-(4-cyanophenyl)but-3-ynoic acid (PubChem CID 91875085) has the molecular formula C11H7NO2 and a molecular weight of 185.18 g/mol. Its IUPAC name is 4-(4-cyanophenyl)but-3-ynoic acid.

Molecular Properties

Compound Name4-(4-cyanophenyl)but-3-ynoic acid
PubChem CID91875085
Molecular FormulaC11H7NO2
Molecular Weight185.18 g/mol
Exact Mass185.05
IUPAC Name4-(4-cyanophenyl)but-3-ynoic acid
SMILESN#Cc1ccc(C#CCC(=O)O)cc1
InChIInChI=1S/C11H7NO2/c12-8-10-6-4-9(5-7-10)2-1-3-11(13)14/h4-7H,3H2,(H,13,14)
InChIKeyHUNBNTYTLXESSE-UHFFFAOYSA-N
XLogP1.38
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-aminophenyl)but-3-ynoic acid
CID 67843396
4-(4-nitrophenyl)but-3-ynoic acid
CID 91875083
4-(3-bromoprop-1-ynyl)benzonitrile
CID 86204167
4-naphthalen-2-ylbut-3-ynoic acid
CID 162688593
4-(1,3-benzodioxol-5-yl)but-3-ynoic acid
CID 83700882
4-[5-(4-bromophenyl)penta-1,4-diynyl]benzonitrile
CID 122449091
azane;benzene-1,4-dicarbonitrile
CID 174336566
4-[4-(cyanomethyl)phenyl]but-3-ynamide
CID 170473077
3-(4-cyanophenyl)-3-hydroxypropanoic acid
CID 89195276
3-(4-cyanophenyl)propanoic acid;ethane
CID 143422626
3-(4-cyanophenyl)-3-methylbutanoic acid
CID 71620536
4-(4-cyanophenyl)pent-4-enoic acid
CID 102579433

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanophenyl)but-3-ynoic acid?
The IUPAC name of 4-(4-cyanophenyl)but-3-ynoic acid (CID 91875085) is 4-(4-cyanophenyl)but-3-ynoic acid.
What is the SMILES notation for 4-(4-cyanophenyl)but-3-ynoic acid?
The canonical SMILES for 4-(4-cyanophenyl)but-3-ynoic acid is N#Cc1ccc(C#CCC(=O)O)cc1.
What is the InChIKey of 4-(4-cyanophenyl)but-3-ynoic acid?
The InChIKey is HUNBNTYTLXESSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7NO2/c12-8-10-6-4-9(5-7-10)2-1-3-11(13)14/h4-7H,3H2,(H,13,14).
What are the key properties of 4-(4-cyanophenyl)but-3-ynoic acid?
4-(4-cyanophenyl)but-3-ynoic acid has a molecular weight of 185.18 g/mol, XLogP of 1.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanophenyl)but-3-ynoic acid is sourced from PubChem (CID 91875085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).