2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]acetic acid

C11H10N2O3 — CID 21494400

IUPAC2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]acetic acid
SMILESCc1ccc(-c2noc(CC(=O)O)n2)cc1
InChIInChI=1S/C11H10N2O3/c1-7-2-4-8(5-3-7)11-12-9(16-13-11)6-10(14)15/h2-5H,6H2,1H3,(H,14,15)
InChIKeyDTJLKFLJJUQICD-UHFFFAOYSA-N
MW218.21 g/mol
LogP1.67
Rot. Bonds3

About 2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]acetic acid

2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]acetic acid (PubChem CID 21494400) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is 2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]acetic acid
PubChem CID21494400
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Name2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]acetic acid
SMILESCc1ccc(-c2noc(CC(=O)O)n2)cc1
InChIInChI=1S/C11H10N2O3/c1-7-2-4-8(5-3-7)11-12-9(16-13-11)6-10(14)15/h2-5H,6H2,1H3,(H,14,15)
InChIKeyDTJLKFLJJUQICD-UHFFFAOYSA-N
XLogP1.67
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]acetic acid?
The IUPAC name of 2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]acetic acid (CID 21494400) is 2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]acetic acid?
The canonical SMILES for 2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]acetic acid is Cc1ccc(-c2noc(CC(=O)O)n2)cc1.
What is the InChIKey of 2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]acetic acid?
The InChIKey is DTJLKFLJJUQICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3/c1-7-2-4-8(5-3-7)11-12-9(16-13-11)6-10(14)15/h2-5H,6H2,1H3,(H,14,15).
What are the key properties of 2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]acetic acid?
2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]acetic acid has a molecular weight of 218.21 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]acetic acid is sourced from PubChem (CID 21494400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).