3-[5-(2-methyloxolan-3-yl)-1,3,4-oxadiazol-2-yl]benzoic acid

C14H14N2O4 — CID 79763098

IUPAC3-[5-(2-methyloxolan-3-yl)-1,3,4-oxadiazol-2-yl]benzoic acid
SMILESCC1OCCC1c1nnc(-c2cccc(C(=O)O)c2)o1
InChIInChI=1S/C14H14N2O4/c1-8-11(5-6-19-8)13-16-15-12(20-13)9-3-2-4-10(7-9)14(17)18/h2-4,7-8,11H,5-6H2,1H3,(H,17,18)
InChIKeyKKIIAMAYRODBON-UHFFFAOYSA-N
MW274.28 g/mol
LogP2.33
Rot. Bonds3

About 3-[5-(2-methyloxolan-3-yl)-1,3,4-oxadiazol-2-yl]benzoic acid

3-[5-(2-methyloxolan-3-yl)-1,3,4-oxadiazol-2-yl]benzoic acid (PubChem CID 79763098) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 3-[5-(2-methyloxolan-3-yl)-1,3,4-oxadiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-(2-methyloxolan-3-yl)-1,3,4-oxadiazol-2-yl]benzoic acid
PubChem CID79763098
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name3-[5-(2-methyloxolan-3-yl)-1,3,4-oxadiazol-2-yl]benzoic acid
SMILESCC1OCCC1c1nnc(-c2cccc(C(=O)O)c2)o1
InChIInChI=1S/C14H14N2O4/c1-8-11(5-6-19-8)13-16-15-12(20-13)9-3-2-4-10(7-9)14(17)18/h2-4,7-8,11H,5-6H2,1H3,(H,17,18)
InChIKeyKKIIAMAYRODBON-UHFFFAOYSA-N
XLogP2.33
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-methyloxolan-3-yl)-1,3,4-oxadiazol-2-yl]benzoic acid?
The IUPAC name of 3-[5-(2-methyloxolan-3-yl)-1,3,4-oxadiazol-2-yl]benzoic acid (CID 79763098) is 3-[5-(2-methyloxolan-3-yl)-1,3,4-oxadiazol-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-(2-methyloxolan-3-yl)-1,3,4-oxadiazol-2-yl]benzoic acid?
The canonical SMILES for 3-[5-(2-methyloxolan-3-yl)-1,3,4-oxadiazol-2-yl]benzoic acid is CC1OCCC1c1nnc(-c2cccc(C(=O)O)c2)o1.
What is the InChIKey of 3-[5-(2-methyloxolan-3-yl)-1,3,4-oxadiazol-2-yl]benzoic acid?
The InChIKey is KKIIAMAYRODBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-8-11(5-6-19-8)13-16-15-12(20-13)9-3-2-4-10(7-9)14(17)18/h2-4,7-8,11H,5-6H2,1H3,(H,17,18).
What are the key properties of 3-[5-(2-methyloxolan-3-yl)-1,3,4-oxadiazol-2-yl]benzoic acid?
3-[5-(2-methyloxolan-3-yl)-1,3,4-oxadiazol-2-yl]benzoic acid has a molecular weight of 274.28 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-methyloxolan-3-yl)-1,3,4-oxadiazol-2-yl]benzoic acid is sourced from PubChem (CID 79763098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).