3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2,2-dimethylcyclopropane-1-carbonitrile

C12H17N3O — CID 106523519

IUPAC3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2,2-dimethylcyclopropane-1-carbonitrile
SMILESCC(C)(C)c1noc(C2C(C#N)C2(C)C)n1
InChIInChI=1S/C12H17N3O/c1-11(2,3)10-14-9(16-15-10)8-7(6-13)12(8,4)5/h7-8H,1-5H3
InChIKeySXNBORNCDUESCH-UHFFFAOYSA-N
MW219.29 g/mol
LogP2.63
Rot. Bonds1

About 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2,2-dimethylcyclopropane-1-carbonitrile

3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2,2-dimethylcyclopropane-1-carbonitrile (PubChem CID 106523519) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2,2-dimethylcyclopropane-1-carbonitrile.

Molecular Properties

Compound Name3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2,2-dimethylcyclopropane-1-carbonitrile
PubChem CID106523519
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2,2-dimethylcyclopropane-1-carbonitrile
SMILESCC(C)(C)c1noc(C2C(C#N)C2(C)C)n1
InChIInChI=1S/C12H17N3O/c1-11(2,3)10-14-9(16-15-10)8-7(6-13)12(8,4)5/h7-8H,1-5H3
InChIKeySXNBORNCDUESCH-UHFFFAOYSA-N
XLogP2.63
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2,2-dimethylcyclopropane-1-carbonitrile?
The IUPAC name of 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2,2-dimethylcyclopropane-1-carbonitrile (CID 106523519) is 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2,2-dimethylcyclopropane-1-carbonitrile.
What is the SMILES notation for 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2,2-dimethylcyclopropane-1-carbonitrile?
The canonical SMILES for 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2,2-dimethylcyclopropane-1-carbonitrile is CC(C)(C)c1noc(C2C(C#N)C2(C)C)n1.
What is the InChIKey of 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2,2-dimethylcyclopropane-1-carbonitrile?
The InChIKey is SXNBORNCDUESCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-11(2,3)10-14-9(16-15-10)8-7(6-13)12(8,4)5/h7-8H,1-5H3.
What are the key properties of 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2,2-dimethylcyclopropane-1-carbonitrile?
3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2,2-dimethylcyclopropane-1-carbonitrile has a molecular weight of 219.29 g/mol, XLogP of 2.63, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2,2-dimethylcyclopropane-1-carbonitrile is sourced from PubChem (CID 106523519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).