3-(2-ethylimidazol-1-yl)propanoic acid;hydrochloride

C8H13ClN2O2 — CID 43810782

IUPAC3-(2-ethylimidazol-1-yl)propanoic acid;hydrochloride
SMILESCCc1nccn1CCC(=O)O.Cl
InChIInChI=1S/C8H12N2O2.ClH/c1-2-7-9-4-6-10(7)5-3-8(11)12;/h4,6H,2-3,5H2,1H3,(H,11,12);1H
InChIKeyCQVSGTHOHRVNKW-UHFFFAOYSA-N
MW204.66 g/mol
LogP1.34
Rot. Bonds4

About 3-(2-ethylimidazol-1-yl)propanoic acid;hydrochloride

3-(2-ethylimidazol-1-yl)propanoic acid;hydrochloride (PubChem CID 43810782) has the molecular formula C8H13ClN2O2 and a molecular weight of 204.66 g/mol. Its IUPAC name is 3-(2-ethylimidazol-1-yl)propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-(2-ethylimidazol-1-yl)propanoic acid;hydrochloride
PubChem CID43810782
Molecular FormulaC8H13ClN2O2
Molecular Weight204.66 g/mol
Exact Mass204.07
IUPAC Name3-(2-ethylimidazol-1-yl)propanoic acid;hydrochloride
SMILESCCc1nccn1CCC(=O)O.Cl
InChIInChI=1S/C8H12N2O2.ClH/c1-2-7-9-4-6-10(7)5-3-8(11)12;/h4,6H,2-3,5H2,1H3,(H,11,12);1H
InChIKeyCQVSGTHOHRVNKW-UHFFFAOYSA-N
XLogP1.34
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.66
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylimidazol-1-yl)propanoic acid;hydrochloride?
The IUPAC name of 3-(2-ethylimidazol-1-yl)propanoic acid;hydrochloride (CID 43810782) is 3-(2-ethylimidazol-1-yl)propanoic acid;hydrochloride.
What is the SMILES notation for 3-(2-ethylimidazol-1-yl)propanoic acid;hydrochloride?
The canonical SMILES for 3-(2-ethylimidazol-1-yl)propanoic acid;hydrochloride is CCc1nccn1CCC(=O)O.Cl.
What is the InChIKey of 3-(2-ethylimidazol-1-yl)propanoic acid;hydrochloride?
The InChIKey is CQVSGTHOHRVNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2.ClH/c1-2-7-9-4-6-10(7)5-3-8(11)12;/h4,6H,2-3,5H2,1H3,(H,11,12);1H.
What are the key properties of 3-(2-ethylimidazol-1-yl)propanoic acid;hydrochloride?
3-(2-ethylimidazol-1-yl)propanoic acid;hydrochloride has a molecular weight of 204.66 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylimidazol-1-yl)propanoic acid;hydrochloride is sourced from PubChem (CID 43810782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).