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

C12H10ClN3O2 — CID 3228084

IUPAC4-[3-(4-chlorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]butanenitrile
SMILESN#CCCCn1c(-c2ccc(Cl)cc2)noc1=O
InChIInChI=1S/C12H10ClN3O2/c13-10-5-3-9(4-6-10)11-15-18-12(17)16(11)8-2-1-7-14/h3-6H,1-2,8H2
InChIKeyBDSUKQWCFYYXKM-UHFFFAOYSA-N
MW263.68 g/mol
LogP2.46
Rot. Bonds4

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

4-[3-(4-chlorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]butanenitrile (PubChem CID 3228084) has the molecular formula C12H10ClN3O2 and a molecular weight of 263.68 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]butanenitrile.

Molecular Properties

Compound Name4-[3-(4-chlorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]butanenitrile
PubChem CID3228084
Molecular FormulaC12H10ClN3O2
Molecular Weight263.68 g/mol
Exact Mass263.05
IUPAC Name4-[3-(4-chlorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]butanenitrile
SMILESN#CCCCn1c(-c2ccc(Cl)cc2)noc1=O
InChIInChI=1S/C12H10ClN3O2/c13-10-5-3-9(4-6-10)11-15-18-12(17)16(11)8-2-1-7-14/h3-6H,1-2,8H2
InChIKeyBDSUKQWCFYYXKM-UHFFFAOYSA-N
XLogP2.46
TPSA71.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.68
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]butanenitrile?
The IUPAC name of 4-[3-(4-chlorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]butanenitrile (CID 3228084) is 4-[3-(4-chlorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]butanenitrile.
What is the SMILES notation for 4-[3-(4-chlorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]butanenitrile?
The canonical SMILES for 4-[3-(4-chlorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]butanenitrile is N#CCCCn1c(-c2ccc(Cl)cc2)noc1=O.
What is the InChIKey of 4-[3-(4-chlorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]butanenitrile?
The InChIKey is BDSUKQWCFYYXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O2/c13-10-5-3-9(4-6-10)11-15-18-12(17)16(11)8-2-1-7-14/h3-6H,1-2,8H2.
What are the key properties of 4-[3-(4-chlorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]butanenitrile?
4-[3-(4-chlorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]butanenitrile has a molecular weight of 263.68 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]butanenitrile is sourced from PubChem (CID 3228084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).