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

C13H8N2O4 — CID 11414183

IUPAC3-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2noc(-c3ccco3)n2)c1
InChIInChI=1S/C13H8N2O4/c16-13(17)9-4-1-3-8(7-9)11-14-12(19-15-11)10-5-2-6-18-10/h1-7H,(H,16,17)
InChIKeyAJWAUBMOMGJZQO-UHFFFAOYSA-N
MW256.22 g/mol
LogP2.69
Rot. Bonds3

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

3-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid (PubChem CID 11414183) has the molecular formula C13H8N2O4 and a molecular weight of 256.22 g/mol. Its IUPAC name is 3-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
PubChem CID11414183
Molecular FormulaC13H8N2O4
Molecular Weight256.22 g/mol
Exact Mass256.05
IUPAC Name3-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2noc(-c3ccco3)n2)c1
InChIInChI=1S/C13H8N2O4/c16-13(17)9-4-1-3-8(7-9)11-14-12(19-15-11)10-5-2-6-18-10/h1-7H,(H,16,17)
InChIKeyAJWAUBMOMGJZQO-UHFFFAOYSA-N
XLogP2.69
TPSA89.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 11818444
3-[5-(5-chlorofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 106689512
3-(3-bromophenyl)-5-(furan-2-yl)-1,2,4-oxadiazole
CID 2989048
3-(5-pyridin-4-yl-1,2,4-oxadiazol-3-yl)benzoic acid
CID 11357624
5-(furan-2-yl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 699740
3-[4-(furan-2-yl)phenyl]benzoic acid
CID 168527049
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 44621438
3-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzoic acid
CID 11471260
3-[5-(3-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 11483040
3-[5-(4-methylthiophen-3-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 79807411
3-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid;3-(5-phenyl-1,2,4-oxadiazol-3-yl)benzoic acid
CID 159299001
3-[5-(1,3-thiazol-4-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 63024100

Frequently Asked Questions

What is the IUPAC name of 3-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The IUPAC name of 3-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid (CID 11414183) is 3-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid.
What is the SMILES notation for 3-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The canonical SMILES for 3-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid is O=C(O)c1cccc(-c2noc(-c3ccco3)n2)c1.
What is the InChIKey of 3-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The InChIKey is AJWAUBMOMGJZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O4/c16-13(17)9-4-1-3-8(7-9)11-14-12(19-15-11)10-5-2-6-18-10/h1-7H,(H,16,17).
What are the key properties of 3-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid?
3-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid has a molecular weight of 256.22 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid is sourced from PubChem (CID 11414183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).