2-(2-propan-2-ylimidazol-1-yl)pyridine-4-carboxylic acid

C12H13N3O2 — CID 28560964

IUPAC2-(2-propan-2-ylimidazol-1-yl)pyridine-4-carboxylic acid
SMILESCC(C)c1nccn1-c1cc(C(=O)O)ccn1
InChIInChI=1S/C12H13N3O2/c1-8(2)11-14-5-6-15(11)10-7-9(12(16)17)3-4-13-10/h3-8H,1-2H3,(H,16,17)
InChIKeyVDYYSVHLKYJDDQ-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.09
Rot. Bonds3

About 2-(2-propan-2-ylimidazol-1-yl)pyridine-4-carboxylic acid

2-(2-propan-2-ylimidazol-1-yl)pyridine-4-carboxylic acid (PubChem CID 28560964) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 2-(2-propan-2-ylimidazol-1-yl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(2-propan-2-ylimidazol-1-yl)pyridine-4-carboxylic acid
PubChem CID28560964
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name2-(2-propan-2-ylimidazol-1-yl)pyridine-4-carboxylic acid
SMILESCC(C)c1nccn1-c1cc(C(=O)O)ccn1
InChIInChI=1S/C12H13N3O2/c1-8(2)11-14-5-6-15(11)10-7-9(12(16)17)3-4-13-10/h3-8H,1-2H3,(H,16,17)
InChIKeyVDYYSVHLKYJDDQ-UHFFFAOYSA-N
XLogP2.09
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-propan-2-ylimidazol-1-yl)pyridine-4-carboxylic acid?
The IUPAC name of 2-(2-propan-2-ylimidazol-1-yl)pyridine-4-carboxylic acid (CID 28560964) is 2-(2-propan-2-ylimidazol-1-yl)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-(2-propan-2-ylimidazol-1-yl)pyridine-4-carboxylic acid?
The canonical SMILES for 2-(2-propan-2-ylimidazol-1-yl)pyridine-4-carboxylic acid is CC(C)c1nccn1-c1cc(C(=O)O)ccn1.
What is the InChIKey of 2-(2-propan-2-ylimidazol-1-yl)pyridine-4-carboxylic acid?
The InChIKey is VDYYSVHLKYJDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-8(2)11-14-5-6-15(11)10-7-9(12(16)17)3-4-13-10/h3-8H,1-2H3,(H,16,17).
What are the key properties of 2-(2-propan-2-ylimidazol-1-yl)pyridine-4-carboxylic acid?
2-(2-propan-2-ylimidazol-1-yl)pyridine-4-carboxylic acid has a molecular weight of 231.25 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propan-2-ylimidazol-1-yl)pyridine-4-carboxylic acid is sourced from PubChem (CID 28560964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).