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

C13H13N3O3 — CID 47145059

IUPAC3-ethoxy-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]benzonitrile
SMILESCCOc1cc(C#N)ccc1OCc1nc(C)no1
InChIInChI=1S/C13H13N3O3/c1-3-17-12-6-10(7-14)4-5-11(12)18-8-13-15-9(2)16-19-13/h4-6H,3,8H2,1-2H3
InChIKeyBINYGLBYKYZXDZ-UHFFFAOYSA-N
MW259.26 g/mol
LogP2.23
Rot. Bonds5

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

3-ethoxy-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]benzonitrile (PubChem CID 47145059) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is 3-ethoxy-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]benzonitrile.

Molecular Properties

Compound Name3-ethoxy-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]benzonitrile
PubChem CID47145059
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Name3-ethoxy-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]benzonitrile
SMILESCCOc1cc(C#N)ccc1OCc1nc(C)no1
InChIInChI=1S/C13H13N3O3/c1-3-17-12-6-10(7-14)4-5-11(12)18-8-13-15-9(2)16-19-13/h4-6H,3,8H2,1-2H3
InChIKeyBINYGLBYKYZXDZ-UHFFFAOYSA-N
XLogP2.23
TPSA81.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-ethoxy-4-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzonitrile
CID 60722210
3-ethoxy-4-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzonitrile
CID 55510174
3-ethoxy-4-[[3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methoxy]benzonitrile
CID 166216900
3-ethoxy-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]benzaldehyde
CID 28782509
4-(1,3-benzoxazol-2-ylmethoxy)-3-ethoxybenzonitrile
CID 51228371
3-ethoxy-4-(trimethylsilylmethoxy)benzonitrile
CID 56529428
4-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-3-ethoxybenzonitrile
CID 47502411
3-ethoxy-4-(1,2-oxazol-4-ylmethoxy)benzonitrile
CID 61230060
3-ethoxy-4-[(4-iodophenyl)methoxy]benzonitrile
CID 60650936
3-ethoxy-4-[[4-(hydroxymethyl)phenyl]methoxy]benzonitrile
CID 110005223
4-[(4-bromophenyl)methoxy]-3-ethoxybenzonitrile
CID 22681511
3-methoxy-4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methoxy]benzonitrile
CID 8978525

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]benzonitrile?
The IUPAC name of 3-ethoxy-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]benzonitrile (CID 47145059) is 3-ethoxy-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]benzonitrile.
What is the SMILES notation for 3-ethoxy-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]benzonitrile?
The canonical SMILES for 3-ethoxy-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]benzonitrile is CCOc1cc(C#N)ccc1OCc1nc(C)no1.
What is the InChIKey of 3-ethoxy-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]benzonitrile?
The InChIKey is BINYGLBYKYZXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-3-17-12-6-10(7-14)4-5-11(12)18-8-13-15-9(2)16-19-13/h4-6H,3,8H2,1-2H3.
What are the key properties of 3-ethoxy-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]benzonitrile?
3-ethoxy-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]benzonitrile has a molecular weight of 259.26 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]benzonitrile is sourced from PubChem (CID 47145059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).