3-[2-(1H-imidazole-5-carbonyl)phenyl]propanoic acid

C13H12N2O3 — CID 54161225

IUPAC3-[2-(1H-imidazole-5-carbonyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1C(=O)c1cnc[nH]1
InChIInChI=1S/C13H12N2O3/c16-12(17)6-5-9-3-1-2-4-10(9)13(18)11-7-14-8-15-11/h1-4,7-8H,5-6H2,(H,14,15)(H,16,17)
InChIKeyOONRAXUARLQCQA-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.66
Rot. Bonds5

About 3-[2-(1H-imidazole-5-carbonyl)phenyl]propanoic acid

3-[2-(1H-imidazole-5-carbonyl)phenyl]propanoic acid (PubChem CID 54161225) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is 3-[2-(1H-imidazole-5-carbonyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(1H-imidazole-5-carbonyl)phenyl]propanoic acid
PubChem CID54161225
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name3-[2-(1H-imidazole-5-carbonyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1C(=O)c1cnc[nH]1
InChIInChI=1S/C13H12N2O3/c16-12(17)6-5-9-3-1-2-4-10(9)13(18)11-7-14-8-15-11/h1-4,7-8H,5-6H2,(H,14,15)(H,16,17)
InChIKeyOONRAXUARLQCQA-UHFFFAOYSA-N
XLogP1.66
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1H-imidazole-5-carbonyl)phenyl]propanoic acid?
The IUPAC name of 3-[2-(1H-imidazole-5-carbonyl)phenyl]propanoic acid (CID 54161225) is 3-[2-(1H-imidazole-5-carbonyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-(1H-imidazole-5-carbonyl)phenyl]propanoic acid?
The canonical SMILES for 3-[2-(1H-imidazole-5-carbonyl)phenyl]propanoic acid is O=C(O)CCc1ccccc1C(=O)c1cnc[nH]1.
What is the InChIKey of 3-[2-(1H-imidazole-5-carbonyl)phenyl]propanoic acid?
The InChIKey is OONRAXUARLQCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c16-12(17)6-5-9-3-1-2-4-10(9)13(18)11-7-14-8-15-11/h1-4,7-8H,5-6H2,(H,14,15)(H,16,17).
What are the key properties of 3-[2-(1H-imidazole-5-carbonyl)phenyl]propanoic acid?
3-[2-(1H-imidazole-5-carbonyl)phenyl]propanoic acid has a molecular weight of 244.25 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1H-imidazole-5-carbonyl)phenyl]propanoic acid is sourced from PubChem (CID 54161225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).