2-(1-cyanoimidazo[1,5-a]pyridin-3-yl)-2-methylpropanoic acid

C12H11N3O2 — CID 116984741

IUPAC2-(1-cyanoimidazo[1,5-a]pyridin-3-yl)-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1nc(C#N)c2ccccn12
InChIInChI=1S/C12H11N3O2/c1-12(2,11(16)17)10-14-8(7-13)9-5-3-4-6-15(9)10/h3-6H,1-2H3,(H,16,17)
InChIKeyHECLCLPUOHBNOB-UHFFFAOYSA-N
MW229.24 g/mol
LogP1.57
Rot. Bonds2

About 2-(1-cyanoimidazo[1,5-a]pyridin-3-yl)-2-methylpropanoic acid

2-(1-cyanoimidazo[1,5-a]pyridin-3-yl)-2-methylpropanoic acid (PubChem CID 116984741) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is 2-(1-cyanoimidazo[1,5-a]pyridin-3-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(1-cyanoimidazo[1,5-a]pyridin-3-yl)-2-methylpropanoic acid
PubChem CID116984741
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC Name2-(1-cyanoimidazo[1,5-a]pyridin-3-yl)-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1nc(C#N)c2ccccn12
InChIInChI=1S/C12H11N3O2/c1-12(2,11(16)17)10-14-8(7-13)9-5-3-4-6-15(9)10/h3-6H,1-2H3,(H,16,17)
InChIKeyHECLCLPUOHBNOB-UHFFFAOYSA-N
XLogP1.57
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-cyanoimidazo[1,5-a]pyridin-3-yl)-2-methylpropanoic acid?
The IUPAC name of 2-(1-cyanoimidazo[1,5-a]pyridin-3-yl)-2-methylpropanoic acid (CID 116984741) is 2-(1-cyanoimidazo[1,5-a]pyridin-3-yl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(1-cyanoimidazo[1,5-a]pyridin-3-yl)-2-methylpropanoic acid?
The canonical SMILES for 2-(1-cyanoimidazo[1,5-a]pyridin-3-yl)-2-methylpropanoic acid is CC(C)(C(=O)O)c1nc(C#N)c2ccccn12.
What is the InChIKey of 2-(1-cyanoimidazo[1,5-a]pyridin-3-yl)-2-methylpropanoic acid?
The InChIKey is HECLCLPUOHBNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2/c1-12(2,11(16)17)10-14-8(7-13)9-5-3-4-6-15(9)10/h3-6H,1-2H3,(H,16,17).
What are the key properties of 2-(1-cyanoimidazo[1,5-a]pyridin-3-yl)-2-methylpropanoic acid?
2-(1-cyanoimidazo[1,5-a]pyridin-3-yl)-2-methylpropanoic acid has a molecular weight of 229.24 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyanoimidazo[1,5-a]pyridin-3-yl)-2-methylpropanoic acid is sourced from PubChem (CID 116984741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).