5-(2-phenylethyl)-1,2,4-oxadiazole-3-carboxylic acid

C11H10N2O3 — CID 63383194

IUPAC5-(2-phenylethyl)-1,2,4-oxadiazole-3-carboxylic acid
SMILESO=C(O)c1noc(CCc2ccccc2)n1
InChIInChI=1S/C11H10N2O3/c14-11(15)10-12-9(16-13-10)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,14,15)
InChIKeyLHGRVZNOPAHWPP-UHFFFAOYSA-N
MW218.21 g/mol
LogP1.55
Rot. Bonds4

About 5-(2-phenylethyl)-1,2,4-oxadiazole-3-carboxylic acid

5-(2-phenylethyl)-1,2,4-oxadiazole-3-carboxylic acid (PubChem CID 63383194) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is 5-(2-phenylethyl)-1,2,4-oxadiazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(2-phenylethyl)-1,2,4-oxadiazole-3-carboxylic acid
PubChem CID63383194
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Name5-(2-phenylethyl)-1,2,4-oxadiazole-3-carboxylic acid
SMILESO=C(O)c1noc(CCc2ccccc2)n1
InChIInChI=1S/C11H10N2O3/c14-11(15)10-12-9(16-13-10)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,14,15)
InChIKeyLHGRVZNOPAHWPP-UHFFFAOYSA-N
XLogP1.55
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-phenylethyl)-1,2,4-oxadiazole-3-carboxylic acid?
The IUPAC name of 5-(2-phenylethyl)-1,2,4-oxadiazole-3-carboxylic acid (CID 63383194) is 5-(2-phenylethyl)-1,2,4-oxadiazole-3-carboxylic acid.
What is the SMILES notation for 5-(2-phenylethyl)-1,2,4-oxadiazole-3-carboxylic acid?
The canonical SMILES for 5-(2-phenylethyl)-1,2,4-oxadiazole-3-carboxylic acid is O=C(O)c1noc(CCc2ccccc2)n1.
What is the InChIKey of 5-(2-phenylethyl)-1,2,4-oxadiazole-3-carboxylic acid?
The InChIKey is LHGRVZNOPAHWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3/c14-11(15)10-12-9(16-13-10)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,14,15).
What are the key properties of 5-(2-phenylethyl)-1,2,4-oxadiazole-3-carboxylic acid?
5-(2-phenylethyl)-1,2,4-oxadiazole-3-carboxylic acid has a molecular weight of 218.21 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-phenylethyl)-1,2,4-oxadiazole-3-carboxylic acid is sourced from PubChem (CID 63383194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).