2-[2-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]phenyl]acetonitrile

C15H17N3O2 — CID 106527278

IUPAC2-[2-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]phenyl]acetonitrile
SMILESCCCC(OC)c1noc(-c2ccccc2CC#N)n1
InChIInChI=1S/C15H17N3O2/c1-3-6-13(19-2)14-17-15(20-18-14)12-8-5-4-7-11(12)9-10-16/h4-5,7-8,13H,3,6,9H2,1-2H3
InChIKeyDLTBWSQWZSIVSJ-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.29
Rot. Bonds6

About 2-[2-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]phenyl]acetonitrile

2-[2-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]phenyl]acetonitrile (PubChem CID 106527278) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 2-[2-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]phenyl]acetonitrile
PubChem CID106527278
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name2-[2-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]phenyl]acetonitrile
SMILESCCCC(OC)c1noc(-c2ccccc2CC#N)n1
InChIInChI=1S/C15H17N3O2/c1-3-6-13(19-2)14-17-15(20-18-14)12-8-5-4-7-11(12)9-10-16/h4-5,7-8,13H,3,6,9H2,1-2H3
InChIKeyDLTBWSQWZSIVSJ-UHFFFAOYSA-N
XLogP3.29
TPSA71.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]phenyl]acetonitrile
CID 106527254
2-fluoro-6-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 106527271
2-[2-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]phenyl]-N-methylethanamine
CID 116701673
2-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]-4-nitroaniline
CID 116702670
4-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136983312
5-chloro-2-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116702480
4-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrazol-5-amine
CID 116702488
2-[2-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
CID 107273823
5-ethyl-3-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine
CID 116702712
5-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine
CID 107811752
2-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 116704768
5-(2-chlorophenyl)-3-(1,2-dimethoxyethyl)-1,2,4-oxadiazole
CID 167773891

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]phenyl]acetonitrile?
The IUPAC name of 2-[2-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]phenyl]acetonitrile (CID 106527278) is 2-[2-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]phenyl]acetonitrile.
What is the SMILES notation for 2-[2-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]phenyl]acetonitrile?
The canonical SMILES for 2-[2-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]phenyl]acetonitrile is CCCC(OC)c1noc(-c2ccccc2CC#N)n1.
What is the InChIKey of 2-[2-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]phenyl]acetonitrile?
The InChIKey is DLTBWSQWZSIVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-3-6-13(19-2)14-17-15(20-18-14)12-8-5-4-7-11(12)9-10-16/h4-5,7-8,13H,3,6,9H2,1-2H3.
What are the key properties of 2-[2-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]phenyl]acetonitrile?
2-[2-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]phenyl]acetonitrile has a molecular weight of 271.32 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]phenyl]acetonitrile is sourced from PubChem (CID 106527278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).