4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentanenitrile

C13H12ClN3O — CID 106523542

IUPAC4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentanenitrile
SMILESCC(CCC#N)c1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C13H12ClN3O/c1-9(3-2-8-15)13-16-12(17-18-13)10-4-6-11(14)7-5-10/h4-7,9H,2-3H2,1H3
InChIKeyGZGCHFJNNXQMHX-UHFFFAOYSA-N
MW261.71 g/mol
LogP3.80
Rot. Bonds4

About 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentanenitrile

4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentanenitrile (PubChem CID 106523542) has the molecular formula C13H12ClN3O and a molecular weight of 261.71 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentanenitrile.

Molecular Properties

Compound Name4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentanenitrile
PubChem CID106523542
Molecular FormulaC13H12ClN3O
Molecular Weight261.71 g/mol
Exact Mass261.07
IUPAC Name4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentanenitrile
SMILESCC(CCC#N)c1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C13H12ClN3O/c1-9(3-2-8-15)13-16-12(17-18-13)10-4-6-11(14)7-5-10/h4-7,9H,2-3H2,1H3
InChIKeyGZGCHFJNNXQMHX-UHFFFAOYSA-N
XLogP3.80
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.71
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]pentanenitrile
CID 106850702
4-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentanenitrile
CID 106523497
4-[3-(furan-3-yl)-1,2,4-oxadiazol-5-yl]pentanenitrile
CID 106525159
4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pentanenitrile
CID 106523647
1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 63345393
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanenitrile
CID 106523544
(1S,2S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 29047795
3-amino-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 107836623
(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 93057298
4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 104685787
4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 104685798
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methanediol
CID 12569996

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentanenitrile?
The IUPAC name of 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentanenitrile (CID 106523542) is 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentanenitrile.
What is the SMILES notation for 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentanenitrile?
The canonical SMILES for 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentanenitrile is CC(CCC#N)c1nc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentanenitrile?
The InChIKey is GZGCHFJNNXQMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O/c1-9(3-2-8-15)13-16-12(17-18-13)10-4-6-11(14)7-5-10/h4-7,9H,2-3H2,1H3.
What are the key properties of 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentanenitrile?
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentanenitrile has a molecular weight of 261.71 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentanenitrile is sourced from PubChem (CID 106523542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).