5-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]pentanoic acid

C15H16N2O3 — CID 64981935

IUPAC5-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]pentanoic acid
SMILESO=C(O)CCCCc1nc(C2Cc3ccccc32)no1
InChIInChI=1S/C15H16N2O3/c18-14(19)8-4-3-7-13-16-15(17-20-13)12-9-10-5-1-2-6-11(10)12/h1-2,5-6,12H,3-4,7-9H2,(H,18,19)
InChIKeyVGIRDUAQALCNOH-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.56
Rot. Bonds6

About 5-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]pentanoic acid

5-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]pentanoic acid (PubChem CID 64981935) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 5-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]pentanoic acid.

Molecular Properties

Compound Name5-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]pentanoic acid
PubChem CID64981935
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name5-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]pentanoic acid
SMILESO=C(O)CCCCc1nc(C2Cc3ccccc32)no1
InChIInChI=1S/C15H16N2O3/c18-14(19)8-4-3-7-13-16-15(17-20-13)12-9-10-5-1-2-6-11(10)12/h1-2,5-6,12H,3-4,7-9H2,(H,18,19)
InChIKeyVGIRDUAQALCNOH-UHFFFAOYSA-N
XLogP2.56
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]pentanoic acid?
The IUPAC name of 5-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]pentanoic acid (CID 64981935) is 5-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]pentanoic acid.
What is the SMILES notation for 5-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]pentanoic acid?
The canonical SMILES for 5-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]pentanoic acid is O=C(O)CCCCc1nc(C2Cc3ccccc32)no1.
What is the InChIKey of 5-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]pentanoic acid?
The InChIKey is VGIRDUAQALCNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c18-14(19)8-4-3-7-13-16-15(17-20-13)12-9-10-5-1-2-6-11(10)12/h1-2,5-6,12H,3-4,7-9H2,(H,18,19).
What are the key properties of 5-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]pentanoic acid?
5-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]pentanoic acid has a molecular weight of 272.30 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]pentanoic acid is sourced from PubChem (CID 64981935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).