3-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-oxadiazol-5-one

C11H9ClN2O2 — CID 142700179

IUPAC3-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-oxadiazol-5-one
SMILESC=CCn1c(-c2ccc(Cl)cc2)noc1=O
InChIInChI=1S/C11H9ClN2O2/c1-2-7-14-10(13-16-11(14)15)8-3-5-9(12)6-4-8/h2-6H,1,7H2
InChIKeyQODKWULFKLDNBQ-UHFFFAOYSA-N
MW236.66 g/mol
LogP2.34
Rot. Bonds3

About 3-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-oxadiazol-5-one

3-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-oxadiazol-5-one (PubChem CID 142700179) has the molecular formula C11H9ClN2O2 and a molecular weight of 236.66 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-oxadiazol-5-one
PubChem CID142700179
Molecular FormulaC11H9ClN2O2
Molecular Weight236.66 g/mol
Exact Mass236.04
IUPAC Name3-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-oxadiazol-5-one
SMILESC=CCn1c(-c2ccc(Cl)cc2)noc1=O
InChIInChI=1S/C11H9ClN2O2/c1-2-7-14-10(13-16-11(14)15)8-3-5-9(12)6-4-8/h2-6H,1,7H2
InChIKeyQODKWULFKLDNBQ-UHFFFAOYSA-N
XLogP2.34
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.66
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazole
CID 78763664
1-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 2048716
4-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 86903781
4-(2-fluoroethyl)-3-phenyl-1,2,4-oxadiazol-5-one
CID 71871872
2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 25239257
3-(4-chlorophenyl)-5-[(4-phenylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 7875436
3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 1478827
2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 36562784
5-[1-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-phenyl-1,2,4-oxadiazole
CID 55441862
7-chloro-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 55373867
5-(4-chlorophenyl)-2-[5-(2,6-dichlorophenyl)-2-oxopentyl]-4-prop-2-enyl-1,2,4-triazol-3-one
CID 158635604
4-(3-hydroxypropyl)-3-phenyl-1,2,4-oxadiazol-5-one
CID 111127241

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-oxadiazol-5-one (CID 142700179) is 3-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-oxadiazol-5-one is C=CCn1c(-c2ccc(Cl)cc2)noc1=O.
What is the InChIKey of 3-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-oxadiazol-5-one?
The InChIKey is QODKWULFKLDNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O2/c1-2-7-14-10(13-16-11(14)15)8-3-5-9(12)6-4-8/h2-6H,1,7H2.
What are the key properties of 3-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-oxadiazol-5-one?
3-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-oxadiazol-5-one has a molecular weight of 236.66 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 142700179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).