1-ethylimidazole-4-carboxylic acid;hydrochloride

C6H9ClN2O2 — CID 122156639

IUPAC1-ethylimidazole-4-carboxylic acid;hydrochloride
SMILESCCn1cnc(C(=O)O)c1.Cl
InChIInChI=1S/C6H8N2O2.ClH/c1-2-8-3-5(6(9)10)7-4-8;/h3-4H,2H2,1H3,(H,9,10);1H
InChIKeyMCNNRFOAHHINHA-UHFFFAOYSA-N
MW176.60 g/mol
LogP1.02
Rot. Bonds2

About 1-ethylimidazole-4-carboxylic acid;hydrochloride

1-ethylimidazole-4-carboxylic acid;hydrochloride (PubChem CID 122156639) has the molecular formula C6H9ClN2O2 and a molecular weight of 176.60 g/mol. Its IUPAC name is 1-ethylimidazole-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-ethylimidazole-4-carboxylic acid;hydrochloride
PubChem CID122156639
Molecular FormulaC6H9ClN2O2
Molecular Weight176.60 g/mol
Exact Mass176.04
IUPAC Name1-ethylimidazole-4-carboxylic acid;hydrochloride
SMILESCCn1cnc(C(=O)O)c1.Cl
InChIInChI=1S/C6H8N2O2.ClH/c1-2-8-3-5(6(9)10)7-4-8;/h3-4H,2H2,1H3,(H,9,10);1H
InChIKeyMCNNRFOAHHINHA-UHFFFAOYSA-N
XLogP1.02
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.60
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethylimidazole-4-carboxylic acid;hydrochloride?
The IUPAC name of 1-ethylimidazole-4-carboxylic acid;hydrochloride (CID 122156639) is 1-ethylimidazole-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-ethylimidazole-4-carboxylic acid;hydrochloride?
The canonical SMILES for 1-ethylimidazole-4-carboxylic acid;hydrochloride is CCn1cnc(C(=O)O)c1.Cl.
What is the InChIKey of 1-ethylimidazole-4-carboxylic acid;hydrochloride?
The InChIKey is MCNNRFOAHHINHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2.ClH/c1-2-8-3-5(6(9)10)7-4-8;/h3-4H,2H2,1H3,(H,9,10);1H.
What are the key properties of 1-ethylimidazole-4-carboxylic acid;hydrochloride?
1-ethylimidazole-4-carboxylic acid;hydrochloride has a molecular weight of 176.60 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylimidazole-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 122156639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).