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

C13H14N4O2 — CID 63296898

IUPAC2-[[3-(2-aminopropan-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]benzonitrile
SMILESCC(C)(N)c1noc(COc2ccccc2C#N)n1
InChIInChI=1S/C13H14N4O2/c1-13(2,15)12-16-11(19-17-12)8-18-10-6-4-3-5-9(10)7-14/h3-6H,8,15H2,1-2H3
InChIKeyDSXVTLDTJGUVNO-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.71
Rot. Bonds4

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

2-[[3-(2-aminopropan-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]benzonitrile (PubChem CID 63296898) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 2-[[3-(2-aminopropan-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name2-[[3-(2-aminopropan-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]benzonitrile
PubChem CID63296898
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name2-[[3-(2-aminopropan-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]benzonitrile
SMILESCC(C)(N)c1noc(COc2ccccc2C#N)n1
InChIInChI=1S/C13H14N4O2/c1-13(2,15)12-16-11(19-17-12)8-18-10-6-4-3-5-9(10)7-14/h3-6H,8,15H2,1-2H3
InChIKeyDSXVTLDTJGUVNO-UHFFFAOYSA-N
XLogP1.71
TPSA97.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-aminopropan-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]benzonitrile?
The IUPAC name of 2-[[3-(2-aminopropan-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]benzonitrile (CID 63296898) is 2-[[3-(2-aminopropan-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]benzonitrile.
What is the SMILES notation for 2-[[3-(2-aminopropan-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]benzonitrile?
The canonical SMILES for 2-[[3-(2-aminopropan-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]benzonitrile is CC(C)(N)c1noc(COc2ccccc2C#N)n1.
What is the InChIKey of 2-[[3-(2-aminopropan-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]benzonitrile?
The InChIKey is DSXVTLDTJGUVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-13(2,15)12-16-11(19-17-12)8-18-10-6-4-3-5-9(10)7-14/h3-6H,8,15H2,1-2H3.
What are the key properties of 2-[[3-(2-aminopropan-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]benzonitrile?
2-[[3-(2-aminopropan-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]benzonitrile has a molecular weight of 258.28 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-aminopropan-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]benzonitrile is sourced from PubChem (CID 63296898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).