3-[2-(1H-imidazol-5-yl)phenyl]propanoic acid

C12H12N2O2 — CID 105469549

IUPAC3-[2-(1H-imidazol-5-yl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1-c1cnc[nH]1
InChIInChI=1S/C12H12N2O2/c15-12(16)6-5-9-3-1-2-4-10(9)11-7-13-8-14-11/h1-4,7-8H,5-6H2,(H,13,14)(H,15,16)
InChIKeyNEGQMYAGNJYRGG-UHFFFAOYSA-N
MW216.24 g/mol
LogP2.09
Rot. Bonds4

About 3-[2-(1H-imidazol-5-yl)phenyl]propanoic acid

3-[2-(1H-imidazol-5-yl)phenyl]propanoic acid (PubChem CID 105469549) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 3-[2-(1H-imidazol-5-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(1H-imidazol-5-yl)phenyl]propanoic acid
PubChem CID105469549
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name3-[2-(1H-imidazol-5-yl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1-c1cnc[nH]1
InChIInChI=1S/C12H12N2O2/c15-12(16)6-5-9-3-1-2-4-10(9)11-7-13-8-14-11/h1-4,7-8H,5-6H2,(H,13,14)(H,15,16)
InChIKeyNEGQMYAGNJYRGG-UHFFFAOYSA-N
XLogP2.09
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1H-imidazol-5-yl)phenyl]propanoic acid?
The IUPAC name of 3-[2-(1H-imidazol-5-yl)phenyl]propanoic acid (CID 105469549) is 3-[2-(1H-imidazol-5-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-(1H-imidazol-5-yl)phenyl]propanoic acid?
The canonical SMILES for 3-[2-(1H-imidazol-5-yl)phenyl]propanoic acid is O=C(O)CCc1ccccc1-c1cnc[nH]1.
What is the InChIKey of 3-[2-(1H-imidazol-5-yl)phenyl]propanoic acid?
The InChIKey is NEGQMYAGNJYRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c15-12(16)6-5-9-3-1-2-4-10(9)11-7-13-8-14-11/h1-4,7-8H,5-6H2,(H,13,14)(H,15,16).
What are the key properties of 3-[2-(1H-imidazol-5-yl)phenyl]propanoic acid?
3-[2-(1H-imidazol-5-yl)phenyl]propanoic acid has a molecular weight of 216.24 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1H-imidazol-5-yl)phenyl]propanoic acid is sourced from PubChem (CID 105469549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).