4-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile

C14H15N3O2 — CID 106527236

IUPAC4-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
SMILESCCC(C)(OC)c1noc(-c2ccc(C#N)cc2)n1
InChIInChI=1S/C14H15N3O2/c1-4-14(2,18-3)13-16-12(19-17-13)11-7-5-10(9-15)6-8-11/h5-8H,4H2,1-3H3
InChIKeyHQEQGYWADBBVSC-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.88
Rot. Bonds4

About 4-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile

4-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile (PubChem CID 106527236) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 4-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
PubChem CID106527236
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name4-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
SMILESCCC(C)(OC)c1noc(-c2ccc(C#N)cc2)n1
InChIInChI=1S/C14H15N3O2/c1-4-14(2,18-3)13-16-12(19-17-13)11-7-5-10(9-15)6-8-11/h5-8H,4H2,1-3H3
InChIKeyHQEQGYWADBBVSC-UHFFFAOYSA-N
XLogP2.88
TPSA71.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The IUPAC name of 4-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile (CID 106527236) is 4-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile.
What is the SMILES notation for 4-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The canonical SMILES for 4-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile is CCC(C)(OC)c1noc(-c2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The InChIKey is HQEQGYWADBBVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-4-14(2,18-3)13-16-12(19-17-13)11-7-5-10(9-15)6-8-11/h5-8H,4H2,1-3H3.
What are the key properties of 4-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile?
4-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile has a molecular weight of 257.29 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile is sourced from PubChem (CID 106527236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).