3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoic acid

C16H11N3O2 — CID 58945624

IUPAC3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1C#Cc1cnc2cccnn12
InChIInChI=1S/C16H11N3O2/c1-11-4-5-13(16(20)21)9-12(11)6-7-14-10-17-15-3-2-8-18-19(14)15/h2-5,8-10H,1H3,(H,20,21)
InChIKeySCMPXDBRMCTALZ-UHFFFAOYSA-N
MW277.28 g/mol
LogP2.14
Rot. Bonds1

About 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoic acid

3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoic acid (PubChem CID 58945624) has the molecular formula C16H11N3O2 and a molecular weight of 277.28 g/mol. Its IUPAC name is 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoic acid.

Molecular Properties

Compound Name3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoic acid
PubChem CID58945624
Molecular FormulaC16H11N3O2
Molecular Weight277.28 g/mol
Exact Mass277.09
IUPAC Name3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1C#Cc1cnc2cccnn12
InChIInChI=1S/C16H11N3O2/c1-11-4-5-13(16(20)21)9-12(11)6-7-14-10-17-15-3-2-8-18-19(14)15/h2-5,8-10H,1H3,(H,20,21)
InChIKeySCMPXDBRMCTALZ-UHFFFAOYSA-N
XLogP2.14
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-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 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoic acid?
The IUPAC name of 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoic acid (CID 58945624) is 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoic acid.
What is the SMILES notation for 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoic acid?
The canonical SMILES for 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1C#Cc1cnc2cccnn12.
What is the InChIKey of 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoic acid?
The InChIKey is SCMPXDBRMCTALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O2/c1-11-4-5-13(16(20)21)9-12(11)6-7-14-10-17-15-3-2-8-18-19(14)15/h2-5,8-10H,1H3,(H,20,21).
What are the key properties of 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoic acid?
3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoic acid has a molecular weight of 277.28 g/mol, XLogP of 2.14, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoic acid is sourced from PubChem (CID 58945624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).