5-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile

C13H12N4O2 — CID 136770765

IUPAC5-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile
SMILESN#Cc1c[nH]c(-c2nc(C3CC4CCC3O4)no2)c1
InChIInChI=1S/C13H12N4O2/c14-5-7-3-10(15-6-7)13-16-12(17-19-13)9-4-8-1-2-11(9)18-8/h3,6,8-9,11,15H,1-2,4H2
InChIKeyHBASZNUPMCALEU-UHFFFAOYSA-N
MW256.26 g/mol
LogP1.97
Rot. Bonds2

About 5-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile

5-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile (PubChem CID 136770765) has the molecular formula C13H12N4O2 and a molecular weight of 256.26 g/mol. Its IUPAC name is 5-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name5-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile
PubChem CID136770765
Molecular FormulaC13H12N4O2
Molecular Weight256.26 g/mol
Exact Mass256.10
IUPAC Name5-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile
SMILESN#Cc1c[nH]c(-c2nc(C3CC4CCC3O4)no2)c1
InChIInChI=1S/C13H12N4O2/c14-5-7-3-10(15-6-7)13-16-12(17-19-13)9-4-8-1-2-11(9)18-8/h3,6,8-9,11,15H,1-2,4H2
InChIKeyHBASZNUPMCALEU-UHFFFAOYSA-N
XLogP1.97
TPSA87.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 106525202
2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
CID 106525179
3-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136928419
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
5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1H-pyrrole-3-carbonitrile
CID 137015001
5-(2-ethylpyrrolidin-2-yl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazole
CID 83070366
5-[3-(1-methoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile
CID 136771040
5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1H-pyrrole-2-carbonitrile
CID 136683202
5-(2-fluorospiro[3.3]heptan-6-yl)-3-[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazole
CID 146150034
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-[3-(4-hydroxy-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile
CID 136770720

Frequently Asked Questions

What is the IUPAC name of 5-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile?
The IUPAC name of 5-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile (CID 136770765) is 5-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 5-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 5-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile is N#Cc1c[nH]c(-c2nc(C3CC4CCC3O4)no2)c1.
What is the InChIKey of 5-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile?
The InChIKey is HBASZNUPMCALEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2/c14-5-7-3-10(15-6-7)13-16-12(17-19-13)9-4-8-1-2-11(9)18-8/h3,6,8-9,11,15H,1-2,4H2.
What are the key properties of 5-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile?
5-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile has a molecular weight of 256.26 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 136770765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).