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

C13H12N4O3 — CID 106524304

IUPAC4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentanenitrile
SMILESCC(CCC#N)c1nc(-c2ccccc2[N+](=O)[O-])no1
InChIInChI=1S/C13H12N4O3/c1-9(5-4-8-14)13-15-12(16-20-13)10-6-2-3-7-11(10)17(18)19/h2-3,6-7,9H,4-5H2,1H3
InChIKeyXGWCFDVHKLPHPL-UHFFFAOYSA-N
MW272.26 g/mol
LogP3.05
Rot. Bonds5

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

4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentanenitrile (PubChem CID 106524304) has the molecular formula C13H12N4O3 and a molecular weight of 272.26 g/mol. Its IUPAC name is 4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentanenitrile.

Molecular Properties

Compound Name4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentanenitrile
PubChem CID106524304
Molecular FormulaC13H12N4O3
Molecular Weight272.26 g/mol
Exact Mass272.09
IUPAC Name4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentanenitrile
SMILESCC(CCC#N)c1nc(-c2ccccc2[N+](=O)[O-])no1
InChIInChI=1S/C13H12N4O3/c1-9(5-4-8-14)13-15-12(16-20-13)10-6-2-3-7-11(10)17(18)19/h2-3,6-7,9H,4-5H2,1H3
InChIKeyXGWCFDVHKLPHPL-UHFFFAOYSA-N
XLogP3.05
TPSA105.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1R)-3-methyl-1-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104904122
2-methoxy-2-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 106109204
2-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-ol
CID 63561059
4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pentanenitrile
CID 106523647
4-methyl-3-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 63344972
5-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 82847240
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentanenitrile
CID 106523542
4-[3-(furan-3-yl)-1,2,4-oxadiazol-5-yl]pentanenitrile
CID 106525159
4-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]pentanenitrile
CID 106850702
3,3-dimethyl-1-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63351213
4-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 104685792
2-methyl-4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 62048144

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentanenitrile?
The IUPAC name of 4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentanenitrile (CID 106524304) is 4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentanenitrile.
What is the SMILES notation for 4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentanenitrile?
The canonical SMILES for 4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentanenitrile is CC(CCC#N)c1nc(-c2ccccc2[N+](=O)[O-])no1.
What is the InChIKey of 4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentanenitrile?
The InChIKey is XGWCFDVHKLPHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3/c1-9(5-4-8-14)13-15-12(16-20-13)10-6-2-3-7-11(10)17(18)19/h2-3,6-7,9H,4-5H2,1H3.
What are the key properties of 4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentanenitrile?
4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentanenitrile has a molecular weight of 272.26 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentanenitrile is sourced from PubChem (CID 106524304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).