4-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol

C14H16N4O3 — CID 136904480

IUPAC4-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
SMILESOc1ccc(-c2nc(C3CN4CCN3CC4)no2)cc1O
InChIInChI=1S/C14H16N4O3/c19-11-2-1-9(7-12(11)20)14-15-13(16-21-14)10-8-17-3-5-18(10)6-4-17/h1-2,7,10,19-20H,3-6,8H2
InChIKeyJBYOSBBJBWCIHB-UHFFFAOYSA-N
MW288.31 g/mol
LogP0.82
Rot. Bonds2

About 4-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol

4-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol (PubChem CID 136904480) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 4-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
PubChem CID136904480
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name4-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
SMILESOc1ccc(-c2nc(C3CN4CCN3CC4)no2)cc1O
InChIInChI=1S/C14H16N4O3/c19-11-2-1-9(7-12(11)20)14-15-13(16-21-14)10-8-17-3-5-18(10)6-4-17/h1-2,7,10,19-20H,3-6,8H2
InChIKeyJBYOSBBJBWCIHB-UHFFFAOYSA-N
XLogP0.82
TPSA85.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

2-chloro-4-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 79959995
2-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-3-fluorophenol
CID 136789949
4-bromo-2-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 79959604
4-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136889877
2-amino-5-[3-(1,4-dimethylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 79663236
5-(5-chloropyrazolo[1,5-a]pyridin-2-yl)-3-[(2R)-1,4-diazabicyclo[2.2.2]octan-2-yl]-1,2,4-oxadiazole
CID 176584886
4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136904556
2-methyl-4-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136751355
1-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 79974712
2-bromo-5-[3-(4-methylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 104938053
4-(3-ethyl-1,2,4-oxadiazol-5-yl)benzene-1,2-diol
CID 136904389
5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methoxyphenol
CID 79732351

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol?
The IUPAC name of 4-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol (CID 136904480) is 4-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol?
The canonical SMILES for 4-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol is Oc1ccc(-c2nc(C3CN4CCN3CC4)no2)cc1O.
What is the InChIKey of 4-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol?
The InChIKey is JBYOSBBJBWCIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c19-11-2-1-9(7-12(11)20)14-15-13(16-21-14)10-8-17-3-5-18(10)6-4-17/h1-2,7,10,19-20H,3-6,8H2.
What are the key properties of 4-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol?
4-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol has a molecular weight of 288.31 g/mol, XLogP of 0.82, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol is sourced from PubChem (CID 136904480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).