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

C10H6ClN3O2 — CID 1435067

IUPAC2-[3-(4-chlorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]acetonitrile
SMILESN#CCn1c(-c2ccc(Cl)cc2)noc1=O
InChIInChI=1S/C10H6ClN3O2/c11-8-3-1-7(2-4-8)9-13-16-10(15)14(9)6-5-12/h1-4H,6H2
InChIKeyHVGWSANGPXOWEO-UHFFFAOYSA-N
MW235.63 g/mol
LogP1.68
Rot. Bonds2

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

2-[3-(4-chlorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]acetonitrile (PubChem CID 1435067) has the molecular formula C10H6ClN3O2 and a molecular weight of 235.63 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]acetonitrile
PubChem CID1435067
Molecular FormulaC10H6ClN3O2
Molecular Weight235.63 g/mol
Exact Mass235.01
IUPAC Name2-[3-(4-chlorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]acetonitrile
SMILESN#CCn1c(-c2ccc(Cl)cc2)noc1=O
InChIInChI=1S/C10H6ClN3O2/c11-8-3-1-7(2-4-8)9-13-16-10(15)14(9)6-5-12/h1-4H,6H2
InChIKeyHVGWSANGPXOWEO-UHFFFAOYSA-N
XLogP1.68
TPSA71.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.63
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]acetonitrile?
The IUPAC name of 2-[3-(4-chlorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]acetonitrile (CID 1435067) is 2-[3-(4-chlorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]acetonitrile.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]acetonitrile?
The canonical SMILES for 2-[3-(4-chlorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]acetonitrile is N#CCn1c(-c2ccc(Cl)cc2)noc1=O.
What is the InChIKey of 2-[3-(4-chlorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]acetonitrile?
The InChIKey is HVGWSANGPXOWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClN3O2/c11-8-3-1-7(2-4-8)9-13-16-10(15)14(9)6-5-12/h1-4H,6H2.
What are the key properties of 2-[3-(4-chlorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]acetonitrile?
2-[3-(4-chlorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]acetonitrile has a molecular weight of 235.63 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]acetonitrile is sourced from PubChem (CID 1435067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).