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

C16H12N2O3 — CID 107706701

IUPAC5-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
SMILESOc1cc(O)cc(-c2nc(C3Cc4ccccc43)no2)c1
InChIInChI=1S/C16H12N2O3/c19-11-5-10(6-12(20)8-11)16-17-15(18-21-16)14-7-9-3-1-2-4-13(9)14/h1-6,8,14,19-20H,7H2
InChIKeyDGWLQKSKLRCTPB-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.84
Rot. Bonds2

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

5-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol (PubChem CID 107706701) has the molecular formula C16H12N2O3 and a molecular weight of 280.28 g/mol. Its IUPAC name is 5-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
PubChem CID107706701
Molecular FormulaC16H12N2O3
Molecular Weight280.28 g/mol
Exact Mass280.08
IUPAC Name5-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
SMILESOc1cc(O)cc(-c2nc(C3Cc4ccccc43)no2)c1
InChIInChI=1S/C16H12N2O3/c19-11-5-10(6-12(20)8-11)16-17-15(18-21-16)14-7-9-3-1-2-4-13(9)14/h1-6,8,14,19-20H,7H2
InChIKeyDGWLQKSKLRCTPB-UHFFFAOYSA-N
XLogP2.84
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-2-bromoaniline
CID 107813750
5-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 64982491
3-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline
CID 64982330
2-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-5-fluoroaniline
CID 64982488
5-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine
CID 64981823
2-[4-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]ethanamine
CID 107496230
3-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 64986127
2-[[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]methoxy]acetic acid
CID 64981985
5-[3-(2,3-dihydro-1H-inden-1-yl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine
CID 65407456
3-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]oxan-4-ol
CID 106474123
1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 64981821
5-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 107706860

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]benzene-1,3-diol?
The IUPAC name of 5-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol (CID 107706701) is 5-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol.
What is the SMILES notation for 5-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol?
The canonical SMILES for 5-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol is Oc1cc(O)cc(-c2nc(C3Cc4ccccc43)no2)c1.
What is the InChIKey of 5-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol?
The InChIKey is DGWLQKSKLRCTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3/c19-11-5-10(6-12(20)8-11)16-17-15(18-21-16)14-7-9-3-1-2-4-13(9)14/h1-6,8,14,19-20H,7H2.
What are the key properties of 5-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol?
5-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol has a molecular weight of 280.28 g/mol, XLogP of 2.84, 2 rotatable bonds, 2 hydrogen bond donors, and 5 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]benzene-1,3-diol is sourced from PubChem (CID 107706701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).