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

C13H12N2O4 — CID 64981985

IUPAC2-[[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]methoxy]acetic acid
SMILESO=C(O)COCc1nc(C2Cc3ccccc32)no1
InChIInChI=1S/C13H12N2O4/c16-12(17)7-18-6-11-14-13(15-19-11)10-5-8-3-1-2-4-9(8)10/h1-4,10H,5-7H2,(H,16,17)
InChIKeyNQKCXUUMVPLMGP-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.36
Rot. Bonds5

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

2-[[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]methoxy]acetic acid (PubChem CID 64981985) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is 2-[[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]methoxy]acetic acid
PubChem CID64981985
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name2-[[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]methoxy]acetic acid
SMILESO=C(O)COCc1nc(C2Cc3ccccc32)no1
InChIInChI=1S/C13H12N2O4/c16-12(17)7-18-6-11-14-13(15-19-11)10-5-8-3-1-2-4-9(8)10/h1-4,10H,5-7H2,(H,16,17)
InChIKeyNQKCXUUMVPLMGP-UHFFFAOYSA-N
XLogP1.36
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]methoxy]acetic acid?
The IUPAC name of 2-[[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]methoxy]acetic acid (CID 64981985) is 2-[[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]methoxy]acetic acid.
What is the SMILES notation for 2-[[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]methoxy]acetic acid?
The canonical SMILES for 2-[[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]methoxy]acetic acid is O=C(O)COCc1nc(C2Cc3ccccc32)no1.
What is the InChIKey of 2-[[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]methoxy]acetic acid?
The InChIKey is NQKCXUUMVPLMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c16-12(17)7-18-6-11-14-13(15-19-11)10-5-8-3-1-2-4-9(8)10/h1-4,10H,5-7H2,(H,16,17).
What are the key properties of 2-[[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]methoxy]acetic acid?
2-[[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]methoxy]acetic acid has a molecular weight of 260.25 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]methoxy]acetic acid is sourced from PubChem (CID 64981985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).