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

C15H17N3O2 — CID 106527456

IUPAC4-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
SMILESCCC(CC)(OC)c1noc(-c2ccc(C#N)cc2)n1
InChIInChI=1S/C15H17N3O2/c1-4-15(5-2,19-3)14-17-13(20-18-14)12-8-6-11(10-16)7-9-12/h6-9H,4-5H2,1-3H3
InChIKeyGYXNNECCPHLLRR-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.27
Rot. Bonds5

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

4-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]benzonitrile (PubChem CID 106527456) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 4-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
PubChem CID106527456
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name4-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
SMILESCCC(CC)(OC)c1noc(-c2ccc(C#N)cc2)n1
InChIInChI=1S/C15H17N3O2/c1-4-15(5-2,19-3)14-17-13(20-18-14)12-8-6-11(10-16)7-9-12/h6-9H,4-5H2,1-3H3
InChIKeyGYXNNECCPHLLRR-UHFFFAOYSA-N
XLogP3.27
TPSA71.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 106527236
5-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 116741283
3-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 116741125
3-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 116781614
[4-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]methanamine
CID 116741181
4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)benzonitrile
CID 104656617
4-[3-(2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 106526858
5-chloro-2-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 137017728
2-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine
CID 116741239
4-methoxy-2-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 116741295
4-[3-(1-hydroxyethyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 102660571
4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 104656732

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The IUPAC name of 4-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]benzonitrile (CID 106527456) is 4-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]benzonitrile.
What is the SMILES notation for 4-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The canonical SMILES for 4-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]benzonitrile is CCC(CC)(OC)c1noc(-c2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The InChIKey is GYXNNECCPHLLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-4-15(5-2,19-3)14-17-13(20-18-14)12-8-6-11(10-16)7-9-12/h6-9H,4-5H2,1-3H3.
What are the key properties of 4-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]benzonitrile?
4-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]benzonitrile has a molecular weight of 271.32 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]benzonitrile is sourced from PubChem (CID 106527456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).