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

C6H10Cl2N2O2 — CID 70511103

IUPAC3-(1H-imidazol-2-yl)propanoic acid;dihydrochloride
SMILESCl.Cl.O=C(O)CCc1ncc[nH]1
InChIInChI=1S/C6H8N2O2.2ClH/c9-6(10)2-1-5-7-3-4-8-5;;/h3-4H,1-2H2,(H,7,8)(H,9,10);2*1H
InChIKeyHBAYLOZGRLSIIR-UHFFFAOYSA-N
MW213.06 g/mol
LogP1.27
Rot. Bonds3

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

3-(1H-imidazol-2-yl)propanoic acid;dihydrochloride (PubChem CID 70511103) has the molecular formula C6H10Cl2N2O2 and a molecular weight of 213.06 g/mol. Its IUPAC name is 3-(1H-imidazol-2-yl)propanoic acid;dihydrochloride.

Molecular Properties

Compound Name3-(1H-imidazol-2-yl)propanoic acid;dihydrochloride
PubChem CID70511103
Molecular FormulaC6H10Cl2N2O2
Molecular Weight213.06 g/mol
Exact Mass212.01
IUPAC Name3-(1H-imidazol-2-yl)propanoic acid;dihydrochloride
SMILESCl.Cl.O=C(O)CCc1ncc[nH]1
InChIInChI=1S/C6H8N2O2.2ClH/c9-6(10)2-1-5-7-3-4-8-5;;/h3-4H,1-2H2,(H,7,8)(H,9,10);2*1H
InChIKeyHBAYLOZGRLSIIR-UHFFFAOYSA-N
XLogP1.27
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.06
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 175547099
3-[4-(1H-imidazol-2-ylmethylcarbamoylamino)phenyl]propanoic acid
CID 115340971
3-[3-(3-ethoxy-3-oxopropyl)-5-(1H-imidazol-2-ylmethyl)phenyl]propanoic acid
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CID 64518115

Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-2-yl)propanoic acid;dihydrochloride?
The IUPAC name of 3-(1H-imidazol-2-yl)propanoic acid;dihydrochloride (CID 70511103) is 3-(1H-imidazol-2-yl)propanoic acid;dihydrochloride.
What is the SMILES notation for 3-(1H-imidazol-2-yl)propanoic acid;dihydrochloride?
The canonical SMILES for 3-(1H-imidazol-2-yl)propanoic acid;dihydrochloride is Cl.Cl.O=C(O)CCc1ncc[nH]1.
What is the InChIKey of 3-(1H-imidazol-2-yl)propanoic acid;dihydrochloride?
The InChIKey is HBAYLOZGRLSIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2.2ClH/c9-6(10)2-1-5-7-3-4-8-5;;/h3-4H,1-2H2,(H,7,8)(H,9,10);2*1H.
What are the key properties of 3-(1H-imidazol-2-yl)propanoic acid;dihydrochloride?
3-(1H-imidazol-2-yl)propanoic acid;dihydrochloride has a molecular weight of 213.06 g/mol, XLogP of 1.27, 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;dihydrochloride is sourced from PubChem (CID 70511103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).