3-(1H-imidazol-2-yl)propanoic acid;hydrochloride

C6H9ClN2O2 — CID 50998247

IUPAC3-(1H-imidazol-2-yl)propanoic acid;hydrochloride
SMILESCl.O=C(O)CCc1ncc[nH]1
InChIInChI=1S/C6H8N2O2.ClH/c9-6(10)2-1-5-7-3-4-8-5;/h3-4H,1-2H2,(H,7,8)(H,9,10);1H
InChIKeyFNFOMFMVOHBKHO-UHFFFAOYSA-N
MW176.60 g/mol
LogP0.85
Rot. Bonds3

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

3-(1H-imidazol-2-yl)propanoic acid;hydrochloride (PubChem CID 50998247) has the molecular formula C6H9ClN2O2 and a molecular weight of 176.60 g/mol. Its IUPAC name is 3-(1H-imidazol-2-yl)propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-(1H-imidazol-2-yl)propanoic acid;hydrochloride
PubChem CID50998247
Molecular FormulaC6H9ClN2O2
Molecular Weight176.60 g/mol
Exact Mass176.04
IUPAC Name3-(1H-imidazol-2-yl)propanoic acid;hydrochloride
SMILESCl.O=C(O)CCc1ncc[nH]1
InChIInChI=1S/C6H8N2O2.ClH/c9-6(10)2-1-5-7-3-4-8-5;/h3-4H,1-2H2,(H,7,8)(H,9,10);1H
InChIKeyFNFOMFMVOHBKHO-UHFFFAOYSA-N
XLogP0.85
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.60
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-2-yl)propanoic acid;hydrochloride?
The IUPAC name of 3-(1H-imidazol-2-yl)propanoic acid;hydrochloride (CID 50998247) is 3-(1H-imidazol-2-yl)propanoic acid;hydrochloride.
What is the SMILES notation for 3-(1H-imidazol-2-yl)propanoic acid;hydrochloride?
The canonical SMILES for 3-(1H-imidazol-2-yl)propanoic acid;hydrochloride is Cl.O=C(O)CCc1ncc[nH]1.
What is the InChIKey of 3-(1H-imidazol-2-yl)propanoic acid;hydrochloride?
The InChIKey is FNFOMFMVOHBKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2.ClH/c9-6(10)2-1-5-7-3-4-8-5;/h3-4H,1-2H2,(H,7,8)(H,9,10);1H.
What are the key properties of 3-(1H-imidazol-2-yl)propanoic acid;hydrochloride?
3-(1H-imidazol-2-yl)propanoic acid;hydrochloride has a molecular weight of 176.60 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-2-yl)propanoic acid;hydrochloride is sourced from PubChem (CID 50998247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).