2,5-ditert-butyl-1H-imidazole-4-carboxylic acid

C12H20N2O2 — CID 3011560

IUPAC2,5-ditert-butyl-1H-imidazole-4-carboxylic acid
SMILESCC(C)(C)c1nc(C(=O)O)c(C(C)(C)C)[nH]1
InChIInChI=1S/C12H20N2O2/c1-11(2,3)8-7(9(15)16)13-10(14-8)12(4,5)6/h1-6H3,(H,13,14)(H,15,16)
InChIKeyUBMYAUFDEGIFCQ-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.70
Rot. Bonds1

About 2,5-ditert-butyl-1H-imidazole-4-carboxylic acid

2,5-ditert-butyl-1H-imidazole-4-carboxylic acid (PubChem CID 3011560) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 2,5-ditert-butyl-1H-imidazole-4-carboxylic acid.

Molecular Properties

Compound Name2,5-ditert-butyl-1H-imidazole-4-carboxylic acid
PubChem CID3011560
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name2,5-ditert-butyl-1H-imidazole-4-carboxylic acid
SMILESCC(C)(C)c1nc(C(=O)O)c(C(C)(C)C)[nH]1
InChIInChI=1S/C12H20N2O2/c1-11(2,3)8-7(9(15)16)13-10(14-8)12(4,5)6/h1-6H3,(H,13,14)(H,15,16)
InChIKeyUBMYAUFDEGIFCQ-UHFFFAOYSA-N
XLogP2.70
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,5-ditert-butyl-1H-imidazole-4-carboxylic acid?
The IUPAC name of 2,5-ditert-butyl-1H-imidazole-4-carboxylic acid (CID 3011560) is 2,5-ditert-butyl-1H-imidazole-4-carboxylic acid.
What is the SMILES notation for 2,5-ditert-butyl-1H-imidazole-4-carboxylic acid?
The canonical SMILES for 2,5-ditert-butyl-1H-imidazole-4-carboxylic acid is CC(C)(C)c1nc(C(=O)O)c(C(C)(C)C)[nH]1.
What is the InChIKey of 2,5-ditert-butyl-1H-imidazole-4-carboxylic acid?
The InChIKey is UBMYAUFDEGIFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-11(2,3)8-7(9(15)16)13-10(14-8)12(4,5)6/h1-6H3,(H,13,14)(H,15,16).
What are the key properties of 2,5-ditert-butyl-1H-imidazole-4-carboxylic acid?
2,5-ditert-butyl-1H-imidazole-4-carboxylic acid has a molecular weight of 224.30 g/mol, XLogP of 2.70, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-ditert-butyl-1H-imidazole-4-carboxylic acid is sourced from PubChem (CID 3011560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).