2-tert-butyl-1H-benzimidazole-4-carboxylic acid;hydrochloride

C12H15ClN2O2 — CID 66811072

IUPAC2-tert-butyl-1H-benzimidazole-4-carboxylic acid;hydrochloride
SMILESCC(C)(C)c1nc2c(C(=O)O)cccc2[nH]1.Cl
InChIInChI=1S/C12H14N2O2.ClH/c1-12(2,3)11-13-8-6-4-5-7(10(15)16)9(8)14-11;/h4-6H,1-3H3,(H,13,14)(H,15,16);1H
InChIKeyKXMXVOCXEUJYFG-UHFFFAOYSA-N
MW254.72 g/mol
LogP2.98
Rot. Bonds1

About 2-tert-butyl-1H-benzimidazole-4-carboxylic acid;hydrochloride

2-tert-butyl-1H-benzimidazole-4-carboxylic acid;hydrochloride (PubChem CID 66811072) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is 2-tert-butyl-1H-benzimidazole-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2-tert-butyl-1H-benzimidazole-4-carboxylic acid;hydrochloride
PubChem CID66811072
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC Name2-tert-butyl-1H-benzimidazole-4-carboxylic acid;hydrochloride
SMILESCC(C)(C)c1nc2c(C(=O)O)cccc2[nH]1.Cl
InChIInChI=1S/C12H14N2O2.ClH/c1-12(2,3)11-13-8-6-4-5-7(10(15)16)9(8)14-11;/h4-6H,1-3H3,(H,13,14)(H,15,16);1H
InChIKeyKXMXVOCXEUJYFG-UHFFFAOYSA-N
XLogP2.98
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-tert-butyl-1H-benzimidazole-4-carboxylic acid
CID 58856136
2-(2-methylbutan-2-yl)-1H-benzimidazole-4-carboxylic acid
CID 63017647
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-[[tert-butyl(diphenyl)silyl]oxymethyl]-1H-benzimidazole-4-carboxylic acid
CID 70132244
2-sulfamoyl-1H-benzimidazole-4-carboxylic acid
CID 18355034
2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1H-benzimidazole-4-carboxylic acid
CID 103310108
2-(2-methylsulfanylphenyl)-1H-benzimidazole-4-carboxylic acid
CID 79217954
2-tert-butyl-1H-benzimidazole-4-carboxylic acid;diiodomethane;2,2-dimethylpropanoyl chloride;methane;methyl 2-amino-3-(2,2-dimethylpropanoylamino)benzoate;methyl 2,3-diaminobenzoate
CID 160539789
2-(3-methylphenyl)-1H-benzimidazole-4-carboxylic acid
CID 63032812

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1H-benzimidazole-4-carboxylic acid;hydrochloride?
The IUPAC name of 2-tert-butyl-1H-benzimidazole-4-carboxylic acid;hydrochloride (CID 66811072) is 2-tert-butyl-1H-benzimidazole-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 2-tert-butyl-1H-benzimidazole-4-carboxylic acid;hydrochloride?
The canonical SMILES for 2-tert-butyl-1H-benzimidazole-4-carboxylic acid;hydrochloride is CC(C)(C)c1nc2c(C(=O)O)cccc2[nH]1.Cl.
What is the InChIKey of 2-tert-butyl-1H-benzimidazole-4-carboxylic acid;hydrochloride?
The InChIKey is KXMXVOCXEUJYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2.ClH/c1-12(2,3)11-13-8-6-4-5-7(10(15)16)9(8)14-11;/h4-6H,1-3H3,(H,13,14)(H,15,16);1H.
What are the key properties of 2-tert-butyl-1H-benzimidazole-4-carboxylic acid;hydrochloride?
2-tert-butyl-1H-benzimidazole-4-carboxylic acid;hydrochloride has a molecular weight of 254.72 g/mol, XLogP of 2.98, 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-benzimidazole-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 66811072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).