3-[1-(2,6-dimethylphenyl)imidazol-2-yl]propanoic acid

C14H16N2O2 — CID 82294272

IUPAC3-[1-(2,6-dimethylphenyl)imidazol-2-yl]propanoic acid
SMILESCc1cccc(C)c1-n1ccnc1CCC(=O)O
InChIInChI=1S/C14H16N2O2/c1-10-4-3-5-11(2)14(10)16-9-8-15-12(16)6-7-13(17)18/h3-5,8-9H,6-7H2,1-2H3,(H,17,18)
InChIKeyQYYNGOYOWGAWEY-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.51
Rot. Bonds4

About 3-[1-(2,6-dimethylphenyl)imidazol-2-yl]propanoic acid

3-[1-(2,6-dimethylphenyl)imidazol-2-yl]propanoic acid (PubChem CID 82294272) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 3-[1-(2,6-dimethylphenyl)imidazol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2,6-dimethylphenyl)imidazol-2-yl]propanoic acid
PubChem CID82294272
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name3-[1-(2,6-dimethylphenyl)imidazol-2-yl]propanoic acid
SMILESCc1cccc(C)c1-n1ccnc1CCC(=O)O
InChIInChI=1S/C14H16N2O2/c1-10-4-3-5-11(2)14(10)16-9-8-15-12(16)6-7-13(17)18/h3-5,8-9H,6-7H2,1-2H3,(H,17,18)
InChIKeyQYYNGOYOWGAWEY-UHFFFAOYSA-N
XLogP2.51
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,6-dimethylphenyl)imidazol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(2,6-dimethylphenyl)imidazol-2-yl]propanoic acid (CID 82294272) is 3-[1-(2,6-dimethylphenyl)imidazol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(2,6-dimethylphenyl)imidazol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(2,6-dimethylphenyl)imidazol-2-yl]propanoic acid is Cc1cccc(C)c1-n1ccnc1CCC(=O)O.
What is the InChIKey of 3-[1-(2,6-dimethylphenyl)imidazol-2-yl]propanoic acid?
The InChIKey is QYYNGOYOWGAWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-10-4-3-5-11(2)14(10)16-9-8-15-12(16)6-7-13(17)18/h3-5,8-9H,6-7H2,1-2H3,(H,17,18).
What are the key properties of 3-[1-(2,6-dimethylphenyl)imidazol-2-yl]propanoic acid?
3-[1-(2,6-dimethylphenyl)imidazol-2-yl]propanoic acid has a molecular weight of 244.29 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,6-dimethylphenyl)imidazol-2-yl]propanoic acid is sourced from PubChem (CID 82294272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).