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

C15H11N3O3 — CID 21105751

IUPAC4-[5-(2-aminophenyl)-1,3,4-oxadiazol-2-yl]benzoic acid
SMILESNc1ccccc1-c1nnc(-c2ccc(C(=O)O)cc2)o1
InChIInChI=1S/C15H11N3O3/c16-12-4-2-1-3-11(12)14-18-17-13(21-14)9-5-7-10(8-6-9)15(19)20/h1-8H,16H2,(H,19,20)
InChIKeyXKILHCWYVHJCBN-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.68
Rot. Bonds3

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

4-[5-(2-aminophenyl)-1,3,4-oxadiazol-2-yl]benzoic acid (PubChem CID 21105751) has the molecular formula C15H11N3O3 and a molecular weight of 281.27 g/mol. Its IUPAC name is 4-[5-(2-aminophenyl)-1,3,4-oxadiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(2-aminophenyl)-1,3,4-oxadiazol-2-yl]benzoic acid
PubChem CID21105751
Molecular FormulaC15H11N3O3
Molecular Weight281.27 g/mol
Exact Mass281.08
IUPAC Name4-[5-(2-aminophenyl)-1,3,4-oxadiazol-2-yl]benzoic acid
SMILESNc1ccccc1-c1nnc(-c2ccc(C(=O)O)cc2)o1
InChIInChI=1S/C15H11N3O3/c16-12-4-2-1-3-11(12)14-18-17-13(21-14)9-5-7-10(8-6-9)15(19)20/h1-8H,16H2,(H,19,20)
InChIKeyXKILHCWYVHJCBN-UHFFFAOYSA-N
XLogP2.68
TPSA102.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-aminophenyl)-1,3,4-oxadiazol-2-yl]benzoic acid?
The IUPAC name of 4-[5-(2-aminophenyl)-1,3,4-oxadiazol-2-yl]benzoic acid (CID 21105751) is 4-[5-(2-aminophenyl)-1,3,4-oxadiazol-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-(2-aminophenyl)-1,3,4-oxadiazol-2-yl]benzoic acid?
The canonical SMILES for 4-[5-(2-aminophenyl)-1,3,4-oxadiazol-2-yl]benzoic acid is Nc1ccccc1-c1nnc(-c2ccc(C(=O)O)cc2)o1.
What is the InChIKey of 4-[5-(2-aminophenyl)-1,3,4-oxadiazol-2-yl]benzoic acid?
The InChIKey is XKILHCWYVHJCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O3/c16-12-4-2-1-3-11(12)14-18-17-13(21-14)9-5-7-10(8-6-9)15(19)20/h1-8H,16H2,(H,19,20).
What are the key properties of 4-[5-(2-aminophenyl)-1,3,4-oxadiazol-2-yl]benzoic acid?
4-[5-(2-aminophenyl)-1,3,4-oxadiazol-2-yl]benzoic acid has a molecular weight of 281.27 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-aminophenyl)-1,3,4-oxadiazol-2-yl]benzoic acid is sourced from PubChem (CID 21105751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).