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

C14H14N2O4 — CID 63382181

IUPAC3-[5-(oxan-3-yl)-1,3,4-oxadiazol-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2nnc(C3CCCOC3)o2)c1
InChIInChI=1S/C14H14N2O4/c17-14(18)10-4-1-3-9(7-10)12-15-16-13(20-12)11-5-2-6-19-8-11/h1,3-4,7,11H,2,5-6,8H2,(H,17,18)
InChIKeySRNCPWCRYXEEMK-UHFFFAOYSA-N
MW274.28 g/mol
LogP2.33
Rot. Bonds3

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

3-[5-(oxan-3-yl)-1,3,4-oxadiazol-2-yl]benzoic acid (PubChem CID 63382181) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 3-[5-(oxan-3-yl)-1,3,4-oxadiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-(oxan-3-yl)-1,3,4-oxadiazol-2-yl]benzoic acid
PubChem CID63382181
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name3-[5-(oxan-3-yl)-1,3,4-oxadiazol-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2nnc(C3CCCOC3)o2)c1
InChIInChI=1S/C14H14N2O4/c17-14(18)10-4-1-3-9(7-10)12-15-16-13(20-12)11-5-2-6-19-8-11/h1,3-4,7,11H,2,5-6,8H2,(H,17,18)
InChIKeySRNCPWCRYXEEMK-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

Ethyl 2-(5-phenyl-1,3,4-oxadiazol-2-yl)acetate
CID 2727400
3-[[Oxo-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methoxy]methyl]benzoic acid ethyl ester
CID 1249317
3-[5-(2-Fluorophenyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 57906811
Benzyl 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
CID 1286674
3-[5-(2,4,5-Trifluorophenyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 162643274
Methyl 3-[5-(2,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]benzoate
CID 162653144
Methyl 3-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]benzoate
CID 162654870
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
2-(5-(3-(Trifluoromethyl)phenyl)-1,3,4-oxadiazol-2-yl)acetic acid
CID 4200420
4-(5-(2-Iodophenyl)-1,3,4-oxadiazol-2-yl)butanoic acid
CID 47002543

Frequently Asked Questions

What is the IUPAC name of 3-[5-(oxan-3-yl)-1,3,4-oxadiazol-2-yl]benzoic acid?
The IUPAC name of 3-[5-(oxan-3-yl)-1,3,4-oxadiazol-2-yl]benzoic acid (CID 63382181) is 3-[5-(oxan-3-yl)-1,3,4-oxadiazol-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-(oxan-3-yl)-1,3,4-oxadiazol-2-yl]benzoic acid?
The canonical SMILES for 3-[5-(oxan-3-yl)-1,3,4-oxadiazol-2-yl]benzoic acid is O=C(O)c1cccc(-c2nnc(C3CCCOC3)o2)c1.
What is the InChIKey of 3-[5-(oxan-3-yl)-1,3,4-oxadiazol-2-yl]benzoic acid?
The InChIKey is SRNCPWCRYXEEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c17-14(18)10-4-1-3-9(7-10)12-15-16-13(20-12)11-5-2-6-19-8-11/h1,3-4,7,11H,2,5-6,8H2,(H,17,18).
What are the key properties of 3-[5-(oxan-3-yl)-1,3,4-oxadiazol-2-yl]benzoic acid?
3-[5-(oxan-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-(oxan-3-yl)-1,3,4-oxadiazol-2-yl]benzoic acid is sourced from PubChem (CID 63382181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).