3-(3-methylimidazol-4-yl)propanoic acid;hydrochloride

C7H11ClN2O2 — CID 75494246

IUPAC3-(3-methylimidazol-4-yl)propanoic acid;hydrochloride
SMILESCl.Cn1cncc1CCC(=O)O
InChIInChI=1S/C7H10N2O2.ClH/c1-9-5-8-4-6(9)2-3-7(10)11;/h4-5H,2-3H2,1H3,(H,10,11);1H
InChIKeyLXTBWXFTMUJXGV-UHFFFAOYSA-N
MW190.63 g/mol
LogP0.86
Rot. Bonds3

About 3-(3-methylimidazol-4-yl)propanoic acid;hydrochloride

3-(3-methylimidazol-4-yl)propanoic acid;hydrochloride (PubChem CID 75494246) has the molecular formula C7H11ClN2O2 and a molecular weight of 190.63 g/mol. Its IUPAC name is 3-(3-methylimidazol-4-yl)propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-(3-methylimidazol-4-yl)propanoic acid;hydrochloride
PubChem CID75494246
Molecular FormulaC7H11ClN2O2
Molecular Weight190.63 g/mol
Exact Mass190.05
IUPAC Name3-(3-methylimidazol-4-yl)propanoic acid;hydrochloride
SMILESCl.Cn1cncc1CCC(=O)O
InChIInChI=1S/C7H10N2O2.ClH/c1-9-5-8-4-6(9)2-3-7(10)11;/h4-5H,2-3H2,1H3,(H,10,11);1H
InChIKeyLXTBWXFTMUJXGV-UHFFFAOYSA-N
XLogP0.86
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.63
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylimidazol-4-yl)propanoic acid;hydrochloride?
The IUPAC name of 3-(3-methylimidazol-4-yl)propanoic acid;hydrochloride (CID 75494246) is 3-(3-methylimidazol-4-yl)propanoic acid;hydrochloride.
What is the SMILES notation for 3-(3-methylimidazol-4-yl)propanoic acid;hydrochloride?
The canonical SMILES for 3-(3-methylimidazol-4-yl)propanoic acid;hydrochloride is Cl.Cn1cncc1CCC(=O)O.
What is the InChIKey of 3-(3-methylimidazol-4-yl)propanoic acid;hydrochloride?
The InChIKey is LXTBWXFTMUJXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2.ClH/c1-9-5-8-4-6(9)2-3-7(10)11;/h4-5H,2-3H2,1H3,(H,10,11);1H.
What are the key properties of 3-(3-methylimidazol-4-yl)propanoic acid;hydrochloride?
3-(3-methylimidazol-4-yl)propanoic acid;hydrochloride has a molecular weight of 190.63 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylimidazol-4-yl)propanoic acid;hydrochloride is sourced from PubChem (CID 75494246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).