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

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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).