4-[[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]benzonitrile

C15H17N3O3 — CID 106527762

IUPAC4-[[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]benzonitrile
SMILESCOCCOCCc1noc(Cc2ccc(C#N)cc2)n1
InChIInChI=1S/C15H17N3O3/c1-19-8-9-20-7-6-14-17-15(21-18-14)10-12-2-4-13(11-16)5-3-12/h2-5H,6-10H2,1H3
InChIKeyURQXIPLMHCSEJI-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.74
Rot. Bonds8

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

4-[[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]benzonitrile (PubChem CID 106527762) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 4-[[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]benzonitrile
PubChem CID106527762
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name4-[[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]benzonitrile
SMILESCOCCOCCc1noc(Cc2ccc(C#N)cc2)n1
InChIInChI=1S/C15H17N3O3/c1-19-8-9-20-7-6-14-17-15(21-18-14)10-12-2-4-13(11-16)5-3-12/h2-5H,6-10H2,1H3
InChIKeyURQXIPLMHCSEJI-UHFFFAOYSA-N
XLogP1.74
TPSA81.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2-oxazole-4-carbonitrile
CID 106527760
4-[2-(2-methoxyethoxy)ethoxymethyl]benzonitrile
CID 104561665
4-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl]benzonitrile
CID 103816129
4-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]benzonitrile
CID 113233887
4-[[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]methyl]benzonitrile
CID 106527240
4-[[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]benzonitrile
CID 104677117
4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzonitrile
CID 177395107
4-[2-(2-methoxyethoxy)ethoxy]benzonitrile
CID 43289507
4-[[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methylamino]phenol
CID 102926821
1-[5-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylmethanamine
CID 55065514
4-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-3-methylbenzonitrile
CID 103827457
4-[2-(3-methoxypropoxy)ethoxymethyl]benzonitrile
CID 103177611

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]benzonitrile?
The IUPAC name of 4-[[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]benzonitrile (CID 106527762) is 4-[[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]benzonitrile is COCCOCCc1noc(Cc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]benzonitrile?
The InChIKey is URQXIPLMHCSEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-19-8-9-20-7-6-14-17-15(21-18-14)10-12-2-4-13(11-16)5-3-12/h2-5H,6-10H2,1H3.
What are the key properties of 4-[[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]benzonitrile?
4-[[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]benzonitrile has a molecular weight of 287.32 g/mol, XLogP of 1.74, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]benzonitrile is sourced from PubChem (CID 106527762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).