2-(2-methylbutan-2-yl)-1H-benzimidazole-4-carboxylic acid

C13H16N2O2 — CID 63017647

IUPAC2-(2-methylbutan-2-yl)-1H-benzimidazole-4-carboxylic acid
SMILESCCC(C)(C)c1nc2c(C(=O)O)cccc2[nH]1
InChIInChI=1S/C13H16N2O2/c1-4-13(2,3)12-14-9-7-5-6-8(11(16)17)10(9)15-12/h5-7H,4H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyQTSXZJNCYYVUAN-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.95
Rot. Bonds3

About 2-(2-methylbutan-2-yl)-1H-benzimidazole-4-carboxylic acid

2-(2-methylbutan-2-yl)-1H-benzimidazole-4-carboxylic acid (PubChem CID 63017647) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 2-(2-methylbutan-2-yl)-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(2-methylbutan-2-yl)-1H-benzimidazole-4-carboxylic acid
PubChem CID63017647
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name2-(2-methylbutan-2-yl)-1H-benzimidazole-4-carboxylic acid
SMILESCCC(C)(C)c1nc2c(C(=O)O)cccc2[nH]1
InChIInChI=1S/C13H16N2O2/c1-4-13(2,3)12-14-9-7-5-6-8(11(16)17)10(9)15-12/h5-7H,4H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyQTSXZJNCYYVUAN-UHFFFAOYSA-N
XLogP2.95
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-tert-butyl-1H-benzimidazole-4-carboxylic acid;hydrochloride
CID 66811072
2-tert-butyl-1H-benzimidazole-4-carboxylic acid
CID 58856136
ethyl 2-tert-butyl-1H-benzimidazole-4-carboxylate
CID 83422569
2-(4-carboxy-1H-benzimidazol-2-yl)-1H-benzimidazole-4-carboxylic acid
CID 67915177
2-propan-2-yl-1H-benzimidazole-4-carboxylic acid
CID 58932987
2-(hydroxymethyl)-1H-benzimidazole-4-carboxylic acid
CID 19759729
2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1H-benzimidazole-4-carboxylic acid
CID 103310108
2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1H-benzimidazole-4-carboxylic acid
CID 70132244
2-sulfamoyl-1H-benzimidazole-4-carboxylic acid
CID 18355034
2-(5-ethylfuran-2-yl)-1H-benzimidazole-4-carboxylic acid
CID 79093987
2-(4-ethoxyphenyl)-1H-benzimidazole-4-carboxylic acid
CID 63030910
2-(2-methylsulfanylphenyl)-1H-benzimidazole-4-carboxylic acid
CID 79217954

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylbutan-2-yl)-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 2-(2-methylbutan-2-yl)-1H-benzimidazole-4-carboxylic acid (CID 63017647) is 2-(2-methylbutan-2-yl)-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-(2-methylbutan-2-yl)-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-(2-methylbutan-2-yl)-1H-benzimidazole-4-carboxylic acid is CCC(C)(C)c1nc2c(C(=O)O)cccc2[nH]1.
What is the InChIKey of 2-(2-methylbutan-2-yl)-1H-benzimidazole-4-carboxylic acid?
The InChIKey is QTSXZJNCYYVUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-4-13(2,3)12-14-9-7-5-6-8(11(16)17)10(9)15-12/h5-7H,4H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 2-(2-methylbutan-2-yl)-1H-benzimidazole-4-carboxylic acid?
2-(2-methylbutan-2-yl)-1H-benzimidazole-4-carboxylic acid has a molecular weight of 232.28 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylbutan-2-yl)-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 63017647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).