1-tert-butylimidazole-4-carboxylic acid;hydrochloride

C8H13ClN2O2 — CID 139022491

IUPAC1-tert-butylimidazole-4-carboxylic acid;hydrochloride
SMILESCC(C)(C)n1cnc(C(=O)O)c1.Cl
InChIInChI=1S/C8H12N2O2.ClH/c1-8(2,3)10-4-6(7(11)12)9-5-10;/h4-5H,1-3H3,(H,11,12);1H
InChIKeyJZBCFCRHHTWVQG-UHFFFAOYSA-N
MW204.66 g/mol
LogP1.76
Rot. Bonds1

About 1-tert-butylimidazole-4-carboxylic acid;hydrochloride

1-tert-butylimidazole-4-carboxylic acid;hydrochloride (PubChem CID 139022491) has the molecular formula C8H13ClN2O2 and a molecular weight of 204.66 g/mol. Its IUPAC name is 1-tert-butylimidazole-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-tert-butylimidazole-4-carboxylic acid;hydrochloride
PubChem CID139022491
Molecular FormulaC8H13ClN2O2
Molecular Weight204.66 g/mol
Exact Mass204.07
IUPAC Name1-tert-butylimidazole-4-carboxylic acid;hydrochloride
SMILESCC(C)(C)n1cnc(C(=O)O)c1.Cl
InChIInChI=1S/C8H12N2O2.ClH/c1-8(2,3)10-4-6(7(11)12)9-5-10;/h4-5H,1-3H3,(H,11,12);1H
InChIKeyJZBCFCRHHTWVQG-UHFFFAOYSA-N
XLogP1.76
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.66
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butylimidazole-4-carboxylic acid;hydrochloride?
The IUPAC name of 1-tert-butylimidazole-4-carboxylic acid;hydrochloride (CID 139022491) is 1-tert-butylimidazole-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-tert-butylimidazole-4-carboxylic acid;hydrochloride?
The canonical SMILES for 1-tert-butylimidazole-4-carboxylic acid;hydrochloride is CC(C)(C)n1cnc(C(=O)O)c1.Cl.
What is the InChIKey of 1-tert-butylimidazole-4-carboxylic acid;hydrochloride?
The InChIKey is JZBCFCRHHTWVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2.ClH/c1-8(2,3)10-4-6(7(11)12)9-5-10;/h4-5H,1-3H3,(H,11,12);1H.
What are the key properties of 1-tert-butylimidazole-4-carboxylic acid;hydrochloride?
1-tert-butylimidazole-4-carboxylic acid;hydrochloride has a molecular weight of 204.66 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylimidazole-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 139022491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).