2-tert-butyl-1H-imidazole-5-carboxylic acid

C8H12N2O2 — CID 3011559

IUPAC2-tert-butyl-1H-imidazole-5-carboxylic acid
SMILESCC(C)(C)c1ncc(C(=O)O)[nH]1
InChIInChI=1S/C8H12N2O2/c1-8(2,3)7-9-4-5(10-7)6(11)12/h4H,1-3H3,(H,9,10)(H,11,12)
InChIKeyMUODHXYBEMXMRB-UHFFFAOYSA-N
MW168.20 g/mol
LogP1.41
Rot. Bonds1

About 2-tert-butyl-1H-imidazole-5-carboxylic acid

2-tert-butyl-1H-imidazole-5-carboxylic acid (PubChem CID 3011559) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 2-tert-butyl-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-1H-imidazole-5-carboxylic acid
PubChem CID3011559
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name2-tert-butyl-1H-imidazole-5-carboxylic acid
SMILESCC(C)(C)c1ncc(C(=O)O)[nH]1
InChIInChI=1S/C8H12N2O2/c1-8(2,3)7-9-4-5(10-7)6(11)12/h4H,1-3H3,(H,9,10)(H,11,12)
InChIKeyMUODHXYBEMXMRB-UHFFFAOYSA-N
XLogP1.41
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1H-imidazole-5-carboxylic acid?
The IUPAC name of 2-tert-butyl-1H-imidazole-5-carboxylic acid (CID 3011559) is 2-tert-butyl-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 2-tert-butyl-1H-imidazole-5-carboxylic acid is CC(C)(C)c1ncc(C(=O)O)[nH]1.
What is the InChIKey of 2-tert-butyl-1H-imidazole-5-carboxylic acid?
The InChIKey is MUODHXYBEMXMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-8(2,3)7-9-4-5(10-7)6(11)12/h4H,1-3H3,(H,9,10)(H,11,12).
What are the key properties of 2-tert-butyl-1H-imidazole-5-carboxylic acid?
2-tert-butyl-1H-imidazole-5-carboxylic acid has a molecular weight of 168.20 g/mol, XLogP of 1.41, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 3011559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).