2,2-dimethyl-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile

C17H19N3O — CID 106524021

IUPAC2,2-dimethyl-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
SMILESCC(C)c1ccc(-c2noc(C3C(C#N)C3(C)C)n2)cc1
InChIInChI=1S/C17H19N3O/c1-10(2)11-5-7-12(8-6-11)15-19-16(21-20-15)14-13(9-18)17(14,3)4/h5-8,10,13-14H,1-4H3
InChIKeyMVGRGANEFYNZQL-UHFFFAOYSA-N
MW281.36 g/mol
LogP4.12
Rot. Bonds3

About 2,2-dimethyl-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile

2,2-dimethyl-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile (PubChem CID 106524021) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 2,2-dimethyl-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name2,2-dimethyl-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
PubChem CID106524021
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name2,2-dimethyl-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
SMILESCC(C)c1ccc(-c2noc(C3C(C#N)C3(C)C)n2)cc1
InChIInChI=1S/C17H19N3O/c1-10(2)11-5-7-12(8-6-11)15-19-16(21-20-15)14-13(9-18)17(14,3)4/h5-8,10,13-14H,1-4H3
InChIKeyMVGRGANEFYNZQL-UHFFFAOYSA-N
XLogP4.12
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile
CID 106523831
2,2-dimethyl-3-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
CID 106525220
2,2-dimethyl-3-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
CID 106526488
3-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile
CID 107541449
3-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile
CID 106524742
3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile
CID 107283092
3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2,2-dimethylcyclopropane-1-carbonitrile
CID 106523519
3-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile
CID 106527562
2-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-one
CID 63344321
3-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile
CID 106523851
2,2-dimethyl-3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
CID 106524526
3-(3-butyl-1,2,4-oxadiazol-5-yl)-2,2-dimethylcyclopropane-1-carbonitrile
CID 106525830

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile?
The IUPAC name of 2,2-dimethyl-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile (CID 106524021) is 2,2-dimethyl-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 2,2-dimethyl-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile?
The canonical SMILES for 2,2-dimethyl-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile is CC(C)c1ccc(-c2noc(C3C(C#N)C3(C)C)n2)cc1.
What is the InChIKey of 2,2-dimethyl-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile?
The InChIKey is MVGRGANEFYNZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O/c1-10(2)11-5-7-12(8-6-11)15-19-16(21-20-15)14-13(9-18)17(14,3)4/h5-8,10,13-14H,1-4H3.
What are the key properties of 2,2-dimethyl-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile?
2,2-dimethyl-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile has a molecular weight of 281.36 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 106524021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).