4-[5-(1-bicyclo[1.1.1]pentanyl)-1,2,4-oxadiazol-3-yl]benzoic acid

C14H12N2O3 — CID 155192347

IUPAC4-[5-(1-bicyclo[1.1.1]pentanyl)-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2noc(C34CC(C3)C4)n2)cc1
InChIInChI=1S/C14H12N2O3/c17-12(18)10-3-1-9(2-4-10)11-15-13(19-16-11)14-5-8(6-14)7-14/h1-4,8H,5-7H2,(H,17,18)
InChIKeyARSCDPIPKVIDAZ-UHFFFAOYSA-N
MW256.26 g/mol
LogP2.49
Rot. Bonds3

About 4-[5-(1-bicyclo[1.1.1]pentanyl)-1,2,4-oxadiazol-3-yl]benzoic acid

4-[5-(1-bicyclo[1.1.1]pentanyl)-1,2,4-oxadiazol-3-yl]benzoic acid (PubChem CID 155192347) has the molecular formula C14H12N2O3 and a molecular weight of 256.26 g/mol. Its IUPAC name is 4-[5-(1-bicyclo[1.1.1]pentanyl)-1,2,4-oxadiazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(1-bicyclo[1.1.1]pentanyl)-1,2,4-oxadiazol-3-yl]benzoic acid
PubChem CID155192347
Molecular FormulaC14H12N2O3
Molecular Weight256.26 g/mol
Exact Mass256.08
IUPAC Name4-[5-(1-bicyclo[1.1.1]pentanyl)-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2noc(C34CC(C3)C4)n2)cc1
InChIInChI=1S/C14H12N2O3/c17-12(18)10-3-1-9(2-4-10)11-15-13(19-16-11)14-5-8(6-14)7-14/h1-4,8H,5-7H2,(H,17,18)
InChIKeyARSCDPIPKVIDAZ-UHFFFAOYSA-N
XLogP2.49
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)benzoic acid
CID 61339415
4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)benzoic acid
CID 25219299
4-[5-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]benzoic acid
CID 138602041
4-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 54595268
4-[5-[3-(1-adamantyl)-4-methoxyphenyl]-1,2-oxazol-3-yl]benzoic acid
CID 24949107
4-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 24747216
4-[5-[[(3S,4S)-3,4-dihydroxypiperidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoic acid
CID 56755495
4-[5-(2,5-dimethylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 66127157
4-[5-(2-methylfuran-3-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 61339932
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]bicyclo[1.1.1]pentan-1-amine
CID 163366852
4-[2-methoxy-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzoic acid
CID 169094894
4-[5-[[[(2R)-oxolan-2-yl]methylamino]methyl]-1,2,4-oxadiazol-3-yl]benzoic acid
CID 56757805

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-bicyclo[1.1.1]pentanyl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The IUPAC name of 4-[5-(1-bicyclo[1.1.1]pentanyl)-1,2,4-oxadiazol-3-yl]benzoic acid (CID 155192347) is 4-[5-(1-bicyclo[1.1.1]pentanyl)-1,2,4-oxadiazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[5-(1-bicyclo[1.1.1]pentanyl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The canonical SMILES for 4-[5-(1-bicyclo[1.1.1]pentanyl)-1,2,4-oxadiazol-3-yl]benzoic acid is O=C(O)c1ccc(-c2noc(C34CC(C3)C4)n2)cc1.
What is the InChIKey of 4-[5-(1-bicyclo[1.1.1]pentanyl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The InChIKey is ARSCDPIPKVIDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3/c17-12(18)10-3-1-9(2-4-10)11-15-13(19-16-11)14-5-8(6-14)7-14/h1-4,8H,5-7H2,(H,17,18).
What are the key properties of 4-[5-(1-bicyclo[1.1.1]pentanyl)-1,2,4-oxadiazol-3-yl]benzoic acid?
4-[5-(1-bicyclo[1.1.1]pentanyl)-1,2,4-oxadiazol-3-yl]benzoic acid has a molecular weight of 256.26 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-bicyclo[1.1.1]pentanyl)-1,2,4-oxadiazol-3-yl]benzoic acid is sourced from PubChem (CID 155192347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).