3-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile

C15H14BrN3O — CID 106523851

IUPAC3-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile
SMILESCC1(C)C(C#N)C1c1nc(Cc2ccc(Br)cc2)no1
InChIInChI=1S/C15H14BrN3O/c1-15(2)11(8-17)13(15)14-18-12(19-20-14)7-9-3-5-10(16)6-4-9/h3-6,11,13H,7H2,1-2H3
InChIKeyHTBAKADIELCOGS-UHFFFAOYSA-N
MW332.20 g/mol
LogP3.69
Rot. Bonds3

About 3-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile

3-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile (PubChem CID 106523851) has the molecular formula C15H14BrN3O and a molecular weight of 332.20 g/mol. Its IUPAC name is 3-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile.

Molecular Properties

Compound Name3-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile
PubChem CID106523851
Molecular FormulaC15H14BrN3O
Molecular Weight332.20 g/mol
Exact Mass331.03
IUPAC Name3-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile
SMILESCC1(C)C(C#N)C1c1nc(Cc2ccc(Br)cc2)no1
InChIInChI=1S/C15H14BrN3O/c1-15(2)11(8-17)13(15)14-18-12(19-20-14)7-9-3-5-10(16)6-4-9/h3-6,11,13H,7H2,1-2H3
InChIKeyHTBAKADIELCOGS-UHFFFAOYSA-N
XLogP3.69
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile
CID 106523981
3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile
CID 106524298
3-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile
CID 106524600
3-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile
CID 106524202
3-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile
CID 106524108
2,2-dimethyl-3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
CID 106524526
3-[3-(2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile
CID 106526843
3-(3-butyl-1,2,4-oxadiazol-5-yl)-2,2-dimethylcyclopropane-1-carbonitrile
CID 106525830
2,2-dimethyl-3-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
CID 106524568
3-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile
CID 106526048
2,2-dimethyl-3-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
CID 106525866
3-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile
CID 106523831

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile?
The IUPAC name of 3-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile (CID 106523851) is 3-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile.
What is the SMILES notation for 3-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile?
The canonical SMILES for 3-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile is CC1(C)C(C#N)C1c1nc(Cc2ccc(Br)cc2)no1.
What is the InChIKey of 3-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile?
The InChIKey is HTBAKADIELCOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O/c1-15(2)11(8-17)13(15)14-18-12(19-20-14)7-9-3-5-10(16)6-4-9/h3-6,11,13H,7H2,1-2H3.
What are the key properties of 3-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile?
3-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile has a molecular weight of 332.20 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile is sourced from PubChem (CID 106523851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).