4-[2-(5-chloro-6-cyano-3-pyridinyl)ethynyl]-3-methylbenzoic acid

C16H9ClN2O2 — CID 141302685

IUPAC4-[2-(5-chloro-6-cyano-3-pyridinyl)ethynyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1C#Cc1cnc(C#N)c(Cl)c1
InChIInChI=1S/C16H9ClN2O2/c1-10-6-13(16(20)21)5-4-12(10)3-2-11-7-14(17)15(8-18)19-9-11/h4-7,9H,1H3,(H,20,21)
InChIKeyYJROXSXGNFKVCM-UHFFFAOYSA-N
MW296.71 g/mol
LogP3.01
Rot. Bonds1

About 4-[2-(5-chloro-6-cyano-3-pyridinyl)ethynyl]-3-methylbenzoic acid

4-[2-(5-chloro-6-cyano-3-pyridinyl)ethynyl]-3-methylbenzoic acid (PubChem CID 141302685) has the molecular formula C16H9ClN2O2 and a molecular weight of 296.71 g/mol. Its IUPAC name is 4-[2-(5-chloro-6-cyano-3-pyridinyl)ethynyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[2-(5-chloro-6-cyano-3-pyridinyl)ethynyl]-3-methylbenzoic acid
PubChem CID141302685
Molecular FormulaC16H9ClN2O2
Molecular Weight296.71 g/mol
Exact Mass296.04
IUPAC Name4-[2-(5-chloro-6-cyano-3-pyridinyl)ethynyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1C#Cc1cnc(C#N)c(Cl)c1
InChIInChI=1S/C16H9ClN2O2/c1-10-6-13(16(20)21)5-4-12(10)3-2-11-7-14(17)15(8-18)19-9-11/h4-7,9H,1H3,(H,20,21)
InChIKeyYJROXSXGNFKVCM-UHFFFAOYSA-N
XLogP3.01
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.71
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[2-(5-chloro-6-cyano-3-pyridinyl)ethynyl]-3-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-chloro-6-cyano-3-pyridinyl)ethynyl]-3-methylbenzoic acid?
The IUPAC name of 4-[2-(5-chloro-6-cyano-3-pyridinyl)ethynyl]-3-methylbenzoic acid (CID 141302685) is 4-[2-(5-chloro-6-cyano-3-pyridinyl)ethynyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[2-(5-chloro-6-cyano-3-pyridinyl)ethynyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[2-(5-chloro-6-cyano-3-pyridinyl)ethynyl]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1C#Cc1cnc(C#N)c(Cl)c1.
What is the InChIKey of 4-[2-(5-chloro-6-cyano-3-pyridinyl)ethynyl]-3-methylbenzoic acid?
The InChIKey is YJROXSXGNFKVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClN2O2/c1-10-6-13(16(20)21)5-4-12(10)3-2-11-7-14(17)15(8-18)19-9-11/h4-7,9H,1H3,(H,20,21).
What are the key properties of 4-[2-(5-chloro-6-cyano-3-pyridinyl)ethynyl]-3-methylbenzoic acid?
4-[2-(5-chloro-6-cyano-3-pyridinyl)ethynyl]-3-methylbenzoic acid has a molecular weight of 296.71 g/mol, XLogP of 3.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-chloro-6-cyano-3-pyridinyl)ethynyl]-3-methylbenzoic acid is sourced from PubChem (CID 141302685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).