[4-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]boronic acid

C14H10BClN2O3 — CID 75486104

IUPAC[4-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]boronic acid
SMILESOB(O)c1ccc(-c2noc(-c3ccccc3Cl)n2)cc1
InChIInChI=1S/C14H10BClN2O3/c16-12-4-2-1-3-11(12)14-17-13(18-21-14)9-5-7-10(8-6-9)15(19)20/h1-8,19-20H
InChIKeyRLBBAEZQMPGLLP-UHFFFAOYSA-N
MW300.51 g/mol
LogP1.74
Rot. Bonds3

About [4-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]boronic acid

[4-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]boronic acid (PubChem CID 75486104) has the molecular formula C14H10BClN2O3 and a molecular weight of 300.51 g/mol. Its IUPAC name is [4-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]boronic acid
PubChem CID75486104
Molecular FormulaC14H10BClN2O3
Molecular Weight300.51 g/mol
Exact Mass300.05
IUPAC Name[4-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]boronic acid
SMILESOB(O)c1ccc(-c2noc(-c3ccccc3Cl)n2)cc1
InChIInChI=1S/C14H10BClN2O3/c16-12-4-2-1-3-11(12)14-17-13(18-21-14)9-5-7-10(8-6-9)15(19)20/h1-8,19-20H
InChIKeyRLBBAEZQMPGLLP-UHFFFAOYSA-N
XLogP1.74
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.51
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

4-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 24747216
3-(1,3-benzodioxol-5-yl)-5-(2-chlorophenyl)-1,2,4-oxadiazole
CID 6459267
3-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-oxadiazole
CID 2183774
3-bromo-5-(2-chlorophenyl)-1,2,4-oxadiazole
CID 112571662
5-(2-chlorophenyl)-3-methyl-1,2,4-oxadiazole
CID 30469663
1-[(2R)-butan-2-yl]-3-[4-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea
CID 92888716
5-[3-(2-chlorophenyl)-1,2-oxazol-5-yl]-3-phenyl-1,2,4-oxadiazole
CID 71425543
5-(2-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)-1,2,4-oxadiazole
CID 53095215
3-phenyl-5-(2,3,4-trichlorophenyl)-1,2,4-oxadiazole
CID 90656750
3-chloro-4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 62100293
4-chloro-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 106503297
3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 97058177

Frequently Asked Questions

What is the IUPAC name of [4-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]boronic acid?
The IUPAC name of [4-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]boronic acid (CID 75486104) is [4-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]boronic acid.
What is the SMILES notation for [4-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]boronic acid?
The canonical SMILES for [4-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]boronic acid is OB(O)c1ccc(-c2noc(-c3ccccc3Cl)n2)cc1.
What is the InChIKey of [4-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]boronic acid?
The InChIKey is RLBBAEZQMPGLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BClN2O3/c16-12-4-2-1-3-11(12)14-17-13(18-21-14)9-5-7-10(8-6-9)15(19)20/h1-8,19-20H.
What are the key properties of [4-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]boronic acid?
[4-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]boronic acid has a molecular weight of 300.51 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]boronic acid is sourced from PubChem (CID 75486104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).