4-[2-(2-methyl-4-pyridinyl)ethynyl]benzoic acid

C15H11NO2 — CID 162688796

IUPAC4-[2-(2-methyl-4-pyridinyl)ethynyl]benzoic acid
SMILESCc1cc(C#Cc2ccc(C(=O)O)cc2)ccn1
InChIInChI=1S/C15H11NO2/c1-11-10-13(8-9-16-11)3-2-12-4-6-14(7-5-12)15(17)18/h4-10H,1H3,(H,17,18)
InChIKeyKLRZEERRYAUAKF-UHFFFAOYSA-N
MW237.26 g/mol
LogP2.49
Rot. Bonds1

About 4-[2-(2-methyl-4-pyridinyl)ethynyl]benzoic acid

4-[2-(2-methyl-4-pyridinyl)ethynyl]benzoic acid (PubChem CID 162688796) has the molecular formula C15H11NO2 and a molecular weight of 237.26 g/mol. Its IUPAC name is 4-[2-(2-methyl-4-pyridinyl)ethynyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(2-methyl-4-pyridinyl)ethynyl]benzoic acid
PubChem CID162688796
Molecular FormulaC15H11NO2
Molecular Weight237.26 g/mol
Exact Mass237.08
IUPAC Name4-[2-(2-methyl-4-pyridinyl)ethynyl]benzoic acid
SMILESCc1cc(C#Cc2ccc(C(=O)O)cc2)ccn1
InChIInChI=1S/C15H11NO2/c1-11-10-13(8-9-16-11)3-2-12-4-6-14(7-5-12)15(17)18/h4-10H,1H3,(H,17,18)
InChIKeyKLRZEERRYAUAKF-UHFFFAOYSA-N
XLogP2.49
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methyl-4-pyridinyl)ethynyl]benzoic acid?
The IUPAC name of 4-[2-(2-methyl-4-pyridinyl)ethynyl]benzoic acid (CID 162688796) is 4-[2-(2-methyl-4-pyridinyl)ethynyl]benzoic acid.
What is the SMILES notation for 4-[2-(2-methyl-4-pyridinyl)ethynyl]benzoic acid?
The canonical SMILES for 4-[2-(2-methyl-4-pyridinyl)ethynyl]benzoic acid is Cc1cc(C#Cc2ccc(C(=O)O)cc2)ccn1.
What is the InChIKey of 4-[2-(2-methyl-4-pyridinyl)ethynyl]benzoic acid?
The InChIKey is KLRZEERRYAUAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO2/c1-11-10-13(8-9-16-11)3-2-12-4-6-14(7-5-12)15(17)18/h4-10H,1H3,(H,17,18).
What are the key properties of 4-[2-(2-methyl-4-pyridinyl)ethynyl]benzoic acid?
4-[2-(2-methyl-4-pyridinyl)ethynyl]benzoic acid has a molecular weight of 237.26 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methyl-4-pyridinyl)ethynyl]benzoic acid is sourced from PubChem (CID 162688796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).