2,3-dimethylimidazole-4-carboxylic acid;hydrochloride

C6H9ClN2O2 — CID 86812452

IUPAC2,3-dimethylimidazole-4-carboxylic acid;hydrochloride
SMILESCc1ncc(C(=O)O)n1C.Cl
InChIInChI=1S/C6H8N2O2.ClH/c1-4-7-3-5(6(9)10)8(4)2;/h3H,1-2H3,(H,9,10);1H
InChIKeyROAYWAWEFQCQIT-UHFFFAOYSA-N
MW176.60 g/mol
LogP0.85
Rot. Bonds1

About 2,3-dimethylimidazole-4-carboxylic acid;hydrochloride

2,3-dimethylimidazole-4-carboxylic acid;hydrochloride (PubChem CID 86812452) has the molecular formula C6H9ClN2O2 and a molecular weight of 176.60 g/mol. Its IUPAC name is 2,3-dimethylimidazole-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2,3-dimethylimidazole-4-carboxylic acid;hydrochloride
PubChem CID86812452
Molecular FormulaC6H9ClN2O2
Molecular Weight176.60 g/mol
Exact Mass176.04
IUPAC Name2,3-dimethylimidazole-4-carboxylic acid;hydrochloride
SMILESCc1ncc(C(=O)O)n1C.Cl
InChIInChI=1S/C6H8N2O2.ClH/c1-4-7-3-5(6(9)10)8(4)2;/h3H,1-2H3,(H,9,10);1H
InChIKeyROAYWAWEFQCQIT-UHFFFAOYSA-N
XLogP0.85
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.60
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylimidazole-4-carboxylic acid;hydrochloride?
The IUPAC name of 2,3-dimethylimidazole-4-carboxylic acid;hydrochloride (CID 86812452) is 2,3-dimethylimidazole-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 2,3-dimethylimidazole-4-carboxylic acid;hydrochloride?
The canonical SMILES for 2,3-dimethylimidazole-4-carboxylic acid;hydrochloride is Cc1ncc(C(=O)O)n1C.Cl.
What is the InChIKey of 2,3-dimethylimidazole-4-carboxylic acid;hydrochloride?
The InChIKey is ROAYWAWEFQCQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2.ClH/c1-4-7-3-5(6(9)10)8(4)2;/h3H,1-2H3,(H,9,10);1H.
What are the key properties of 2,3-dimethylimidazole-4-carboxylic acid;hydrochloride?
2,3-dimethylimidazole-4-carboxylic acid;hydrochloride has a molecular weight of 176.60 g/mol, XLogP of 0.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylimidazole-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 86812452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).