3-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol

C14H14N2O4 — CID 136928419

IUPAC3-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
SMILESOc1cccc(-c2nc(C3CC4CCC3O4)no2)c1O
InChIInChI=1S/C14H14N2O4/c17-10-3-1-2-8(12(10)18)14-15-13(16-20-14)9-6-7-4-5-11(9)19-7/h1-3,7,9,11,17-18H,4-6H2
InChIKeyWGCFSODHCKFLLB-UHFFFAOYSA-N
MW274.28 g/mol
LogP2.18
Rot. Bonds2

About 3-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol

3-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol (PubChem CID 136928419) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 3-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
PubChem CID136928419
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name3-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
SMILESOc1cccc(-c2nc(C3CC4CCC3O4)no2)c1O
InChIInChI=1S/C14H14N2O4/c17-10-3-1-2-8(12(10)18)14-15-13(16-20-14)9-6-7-4-5-11(9)19-7/h1-3,7,9,11,17-18H,4-6H2
InChIKeyWGCFSODHCKFLLB-UHFFFAOYSA-N
XLogP2.18
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136871125
2-amino-4-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136872268
4-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 106525202
3-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136928462
5-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile
CID 136770765
3-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136928474
2-[4-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]ethanamine
CID 66372519
5-(azetidin-3-ylmethyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazole
CID 64611878
1-[4-[3-[(1S,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazol-5-yl]phenyl]piperidine-3-carboxamide
CID 167927680
(3S,5S)-5-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104912307
2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
CID 106525179
2-amino-6-(3-cyclooctyl-1,2,4-oxadiazol-5-yl)phenol
CID 136712774

Frequently Asked Questions

What is the IUPAC name of 3-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol?
The IUPAC name of 3-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol (CID 136928419) is 3-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol.
What is the SMILES notation for 3-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol?
The canonical SMILES for 3-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol is Oc1cccc(-c2nc(C3CC4CCC3O4)no2)c1O.
What is the InChIKey of 3-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol?
The InChIKey is WGCFSODHCKFLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c17-10-3-1-2-8(12(10)18)14-15-13(16-20-14)9-6-7-4-5-11(9)19-7/h1-3,7,9,11,17-18H,4-6H2.
What are the key properties of 3-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol?
3-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol has a molecular weight of 274.28 g/mol, XLogP of 2.18, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol is sourced from PubChem (CID 136928419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).