3-[3-(3-methyl-2-oxoimidazol-1-yl)phenyl]propanoic acid

C13H14N2O3 — CID 117367558

IUPAC3-[3-(3-methyl-2-oxoimidazol-1-yl)phenyl]propanoic acid
SMILESCn1ccn(-c2cccc(CCC(=O)O)c2)c1=O
InChIInChI=1S/C13H14N2O3/c1-14-7-8-15(13(14)18)11-4-2-3-10(9-11)5-6-12(16)17/h2-4,7-9H,5-6H2,1H3,(H,16,17)
InChIKeyCEQKXKWDJPREGM-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.19
Rot. Bonds4

About 3-[3-(3-methyl-2-oxoimidazol-1-yl)phenyl]propanoic acid

3-[3-(3-methyl-2-oxoimidazol-1-yl)phenyl]propanoic acid (PubChem CID 117367558) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 3-[3-(3-methyl-2-oxoimidazol-1-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(3-methyl-2-oxoimidazol-1-yl)phenyl]propanoic acid
PubChem CID117367558
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name3-[3-(3-methyl-2-oxoimidazol-1-yl)phenyl]propanoic acid
SMILESCn1ccn(-c2cccc(CCC(=O)O)c2)c1=O
InChIInChI=1S/C13H14N2O3/c1-14-7-8-15(13(14)18)11-4-2-3-10(9-11)5-6-12(16)17/h2-4,7-9H,5-6H2,1H3,(H,16,17)
InChIKeyCEQKXKWDJPREGM-UHFFFAOYSA-N
XLogP1.19
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-methyl-2-oxoimidazol-1-yl)phenyl]propanoic acid?
The IUPAC name of 3-[3-(3-methyl-2-oxoimidazol-1-yl)phenyl]propanoic acid (CID 117367558) is 3-[3-(3-methyl-2-oxoimidazol-1-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-(3-methyl-2-oxoimidazol-1-yl)phenyl]propanoic acid?
The canonical SMILES for 3-[3-(3-methyl-2-oxoimidazol-1-yl)phenyl]propanoic acid is Cn1ccn(-c2cccc(CCC(=O)O)c2)c1=O.
What is the InChIKey of 3-[3-(3-methyl-2-oxoimidazol-1-yl)phenyl]propanoic acid?
The InChIKey is CEQKXKWDJPREGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-14-7-8-15(13(14)18)11-4-2-3-10(9-11)5-6-12(16)17/h2-4,7-9H,5-6H2,1H3,(H,16,17).
What are the key properties of 3-[3-(3-methyl-2-oxoimidazol-1-yl)phenyl]propanoic acid?
3-[3-(3-methyl-2-oxoimidazol-1-yl)phenyl]propanoic acid has a molecular weight of 246.27 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-methyl-2-oxoimidazol-1-yl)phenyl]propanoic acid is sourced from PubChem (CID 117367558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).