5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-propan-2-yloxybenzonitrile

C13H13N3O2 — CID 148962938

IUPAC5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-propan-2-yloxybenzonitrile
SMILESCc1noc(-c2ccc(OC(C)C)c(C#N)c2)n1
InChIInChI=1S/C13H13N3O2/c1-8(2)17-12-5-4-10(6-11(12)7-14)13-15-9(3)16-18-13/h4-6,8H,1-3H3
InChIKeyPSEGFTOUHXOWOR-UHFFFAOYSA-N
MW243.27 g/mol
LogP2.70
Rot. Bonds3

About 5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-propan-2-yloxybenzonitrile

5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-propan-2-yloxybenzonitrile (PubChem CID 148962938) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-propan-2-yloxybenzonitrile
PubChem CID148962938
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-propan-2-yloxybenzonitrile
SMILESCc1noc(-c2ccc(OC(C)C)c(C#N)c2)n1
InChIInChI=1S/C13H13N3O2/c1-8(2)17-12-5-4-10(6-11(12)7-14)13-15-9(3)16-18-13/h4-6,8H,1-3H3
InChIKeyPSEGFTOUHXOWOR-UHFFFAOYSA-N
XLogP2.70
TPSA71.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-[4-(3-hydroxyoxetan-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 42624166
5-[3-(3-bromo-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 67290606
5-[3-(2,3-diethylphenyl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 144841043
5-[3-(1-oxo-2,3-dihydroinden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 142470713
5-[3-(1H-indazol-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 53247368
2-propan-2-yloxy-5-[3-(4-pyrrolidin-2-ylphenyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 122233948
5-[3-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 58344610
2-propan-2-yloxy-5-[3-[2-[(E)-prop-1-enyl]-1H-indol-5-yl]-1,2,4-oxadiazol-5-yl]benzonitrile
CID 70920813
5-[3-(6-oxo-1a,6a-dihydro-1H-cyclopropa[a]inden-2-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 142284662
4-[3-(3-hydroxy-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 71094219
5-[3-(1-methoxy-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 123835627
3-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 59556739

Frequently Asked Questions

What is the IUPAC name of 5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-propan-2-yloxybenzonitrile?
The IUPAC name of 5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-propan-2-yloxybenzonitrile (CID 148962938) is 5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-propan-2-yloxybenzonitrile.
What is the SMILES notation for 5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-propan-2-yloxybenzonitrile?
The canonical SMILES for 5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-propan-2-yloxybenzonitrile is Cc1noc(-c2ccc(OC(C)C)c(C#N)c2)n1.
What is the InChIKey of 5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-propan-2-yloxybenzonitrile?
The InChIKey is PSEGFTOUHXOWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-8(2)17-12-5-4-10(6-11(12)7-14)13-15-9(3)16-18-13/h4-6,8H,1-3H3.
What are the key properties of 5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-propan-2-yloxybenzonitrile?
5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-propan-2-yloxybenzonitrile has a molecular weight of 243.27 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 148962938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).