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

C15H13N3O2 — CID 106525202

IUPAC4-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(C3CC4CCC3O4)no2)cc1
InChIInChI=1S/C15H13N3O2/c16-8-9-1-3-10(4-2-9)15-17-14(18-20-15)12-7-11-5-6-13(12)19-11/h1-4,11-13H,5-7H2
InChIKeyKMFWBYZSKDLZAC-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.64
Rot. Bonds2

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

4-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile (PubChem CID 106525202) has the molecular formula C15H13N3O2 and a molecular weight of 267.29 g/mol. Its IUPAC name is 4-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
PubChem CID106525202
Molecular FormulaC15H13N3O2
Molecular Weight267.29 g/mol
Exact Mass267.10
IUPAC Name4-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(C3CC4CCC3O4)no2)cc1
InChIInChI=1S/C15H13N3O2/c16-8-9-1-3-10(4-2-9)15-17-14(18-20-15)12-7-11-5-6-13(12)19-11/h1-4,11-13H,5-7H2
InChIKeyKMFWBYZSKDLZAC-UHFFFAOYSA-N
XLogP2.64
TPSA71.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile
CID 136770765
2-amino-4-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136872268
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
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
2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
CID 106525179
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
4-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)benzonitrile
CID 10037288
4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)benzonitrile
CID 104656617
4-[3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 106527061
5-(3-methylpiperidin-2-yl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazole
CID 107070929
5-(azetidin-3-ylmethyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazole
CID 64611878

Frequently Asked Questions

What is the IUPAC name of 4-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The IUPAC name of 4-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile (CID 106525202) is 4-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile.
What is the SMILES notation for 4-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The canonical SMILES for 4-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile is N#Cc1ccc(-c2nc(C3CC4CCC3O4)no2)cc1.
What is the InChIKey of 4-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The InChIKey is KMFWBYZSKDLZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2/c16-8-9-1-3-10(4-2-9)15-17-14(18-20-15)12-7-11-5-6-13(12)19-11/h1-4,11-13H,5-7H2.
What are the key properties of 4-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile?
4-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile has a molecular weight of 267.29 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile is sourced from PubChem (CID 106525202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).