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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Related Compounds

3-[5-(2-Fluorophenyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 57906811
(2S,3R,4R,5S)-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]oxane-3,4-diol
CID 10621239
3-(5-Methyl-1,3,4-oxadiazol-2-yl)benzoic acid
CID 17723718
3-(1,3,4-Oxadiazol-2-yl)benzoic acid
CID 20355286
Propan-2-yl 3-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]benzoate
CID 84596799
3-(5-(2-Methoxyethyl)-1,3,4-oxadiazol-2-yl)benzoic acid
CID 63382059
3-[5-(Methoxymethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 63382460
3-[5-(3-Fluorophenyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 57906888
3-[5-(4-Fluorophenyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 57907232
3-[5-[(4-Fluorocyclohexa-2,4-dien-1-yl)oxymethyl]-1,3,4-oxadiazol-2-yl]benzoic acid
CID 143556668
Methyl 2-[5-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]-1,3,4-oxadiazol-2-yl]acetate
CID 19542425
Methyl 2-[5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,4-oxadiazol-2-yl]acetate
CID 19542538

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).