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

C13H14N2O3 — CID 117367574

IUPAC2-methyl-3-[2-(2-oxo-1H-imidazol-3-yl)phenyl]propanoic acid
SMILESCC(Cc1ccccc1-n1cc[nH]c1=O)C(=O)O
InChIInChI=1S/C13H14N2O3/c1-9(12(16)17)8-10-4-2-3-5-11(10)15-7-6-14-13(15)18/h2-7,9H,8H2,1H3,(H,14,18)(H,16,17)
InChIKeyCIQFLYPAXFXPGW-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.43
Rot. Bonds4

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

2-methyl-3-[2-(2-oxo-1H-imidazol-3-yl)phenyl]propanoic acid (PubChem CID 117367574) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 2-methyl-3-[2-(2-oxo-1H-imidazol-3-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[2-(2-oxo-1H-imidazol-3-yl)phenyl]propanoic acid
PubChem CID117367574
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name2-methyl-3-[2-(2-oxo-1H-imidazol-3-yl)phenyl]propanoic acid
SMILESCC(Cc1ccccc1-n1cc[nH]c1=O)C(=O)O
InChIInChI=1S/C13H14N2O3/c1-9(12(16)17)8-10-4-2-3-5-11(10)15-7-6-14-13(15)18/h2-7,9H,8H2,1H3,(H,14,18)(H,16,17)
InChIKeyCIQFLYPAXFXPGW-UHFFFAOYSA-N
XLogP1.43
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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2-methyl-3-[2-(3-oxopiperazin-1-yl)phenyl]propanoic acid
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3-[2-(2-piperazin-1-ylethyl)phenyl]-1H-imidazol-2-one
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3-[2-(diethylamino)phenyl]-2-methylpropanoic acid
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2-methyl-3-(2-pentan-3-ylphenyl)propanoic acid
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CID 67924023

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-(2-oxo-1H-imidazol-3-yl)phenyl]propanoic acid?
The IUPAC name of 2-methyl-3-[2-(2-oxo-1H-imidazol-3-yl)phenyl]propanoic acid (CID 117367574) is 2-methyl-3-[2-(2-oxo-1H-imidazol-3-yl)phenyl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[2-(2-oxo-1H-imidazol-3-yl)phenyl]propanoic acid?
The canonical SMILES for 2-methyl-3-[2-(2-oxo-1H-imidazol-3-yl)phenyl]propanoic acid is CC(Cc1ccccc1-n1cc[nH]c1=O)C(=O)O.
What is the InChIKey of 2-methyl-3-[2-(2-oxo-1H-imidazol-3-yl)phenyl]propanoic acid?
The InChIKey is CIQFLYPAXFXPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-9(12(16)17)8-10-4-2-3-5-11(10)15-7-6-14-13(15)18/h2-7,9H,8H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 2-methyl-3-[2-(2-oxo-1H-imidazol-3-yl)phenyl]propanoic acid?
2-methyl-3-[2-(2-oxo-1H-imidazol-3-yl)phenyl]propanoic acid has a molecular weight of 246.27 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-(2-oxo-1H-imidazol-3-yl)phenyl]propanoic acid is sourced from PubChem (CID 117367574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).