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

C12H13N3O2 — CID 106525179

IUPAC2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
SMILESN#CC1CC1c1nc(C2CC3CCC2O3)no1
InChIInChI=1S/C12H13N3O2/c13-5-6-3-8(6)12-14-11(15-17-12)9-4-7-1-2-10(9)16-7/h6-10H,1-4H2
InChIKeyRVQNLHJSWGRKBR-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.73
Rot. Bonds2

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

2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile (PubChem CID 106525179) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
PubChem CID106525179
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
SMILESN#CC1CC1c1nc(C2CC3CCC2O3)no1
InChIInChI=1S/C12H13N3O2/c13-5-6-3-8(6)12-14-11(15-17-12)9-4-7-1-2-10(9)16-7/h6-10H,1-4H2
InChIKeyRVQNLHJSWGRKBR-UHFFFAOYSA-N
XLogP1.73
TPSA71.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile with MolForge

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Related Compounds

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
(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-(thian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
CID 106526057
4-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 106525202
5-(3-methylpiperidin-2-yl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazole
CID 107070929
5-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile
CID 136770765
2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 79798498
3-(1-methylpiperazin-2-yl)-5-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120957013
3-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 79200548
2-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
CID 106524576
5-(azetidin-3-ylmethyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazole
CID 64611878
2-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carbonitrile
CID 106523988

Frequently Asked Questions

What is the IUPAC name of 2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile?
The IUPAC name of 2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile (CID 106525179) is 2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile?
The canonical SMILES for 2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile is N#CC1CC1c1nc(C2CC3CCC2O3)no1.
What is the InChIKey of 2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile?
The InChIKey is RVQNLHJSWGRKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c13-5-6-3-8(6)12-14-11(15-17-12)9-4-7-1-2-10(9)16-7/h6-10H,1-4H2.
What are the key properties of 2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile?
2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile has a molecular weight of 231.25 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 106525179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).