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

C8H5ClN2O2 — CID 135591017

IUPAC3-(2-chlorophenyl)-4H-1,2,4-oxadiazol-5-one
SMILESO=c1[nH]c(-c2ccccc2Cl)no1
InChIInChI=1S/C8H5ClN2O2/c9-6-4-2-1-3-5(6)7-10-8(12)13-11-7/h1-4H,(H,10,11,12)
InChIKeyKICRLMZFAZGWTM-UHFFFAOYSA-N
MW196.59 g/mol
LogP1.68
Rot. Bonds1

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

3-(2-chlorophenyl)-4H-1,2,4-oxadiazol-5-one (PubChem CID 135591017) has the molecular formula C8H5ClN2O2 and a molecular weight of 196.59 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-(2-chlorophenyl)-4H-1,2,4-oxadiazol-5-one
PubChem CID135591017
Molecular FormulaC8H5ClN2O2
Molecular Weight196.59 g/mol
Exact Mass196.00
IUPAC Name3-(2-chlorophenyl)-4H-1,2,4-oxadiazol-5-one
SMILESO=c1[nH]c(-c2ccccc2Cl)no1
InChIInChI=1S/C8H5ClN2O2/c9-6-4-2-1-3-5(6)7-10-8(12)13-11-7/h1-4H,(H,10,11,12)
InChIKeyKICRLMZFAZGWTM-UHFFFAOYSA-N
XLogP1.68
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.59
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-Phenyl-4,5-dihydro-1,2,4-oxadiazol-5-one
CID 135418577
3-(4-Chlorophenyl)-2,5-dihydro-1,2,4-oxadiazol-5-one
CID 135451985
3-(4-Fluorophenyl)-1,2,4-oxadiazol-5-ol
CID 135480523
3-(3-Chlorophenyl)-1,2,4-oxadiazol-5-ol
CID 136160146
5ClPh3OHTriazol
CID 135483812
3-(3-Fluorophenyl)-1,2,4-oxadiazol-5-ol
CID 136165594
3-(4-Methylphenyl)-4,5-dihydro-1,2,4-oxadiazol-5-one
CID 135442560
3-[4-(chloromethyl)phenyl]-4H-1,2,4-oxadiazol-5-one
CID 136641174
3-(3-Chloro-4-fluorophenyl)-4,5-dihydro-1,2,4-oxadiazol-5-one
CID 135969140
3-(2-Chloro-6-fluorobenzyl)-1,2,4-oxadiazol-5(4H)-one
CID 136043716
3-(2-Chloro-4-fluorobenzyl)-1,2,4-oxadiazol-5(4H)-one
CID 136093849
3-(3,4-Difluorophenyl)-1,2,4-oxadiazol-5(4H)-one
CID 136165546

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-(2-chlorophenyl)-4H-1,2,4-oxadiazol-5-one (CID 135591017) is 3-(2-chlorophenyl)-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-(2-chlorophenyl)-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-(2-chlorophenyl)-4H-1,2,4-oxadiazol-5-one is O=c1[nH]c(-c2ccccc2Cl)no1.
What is the InChIKey of 3-(2-chlorophenyl)-4H-1,2,4-oxadiazol-5-one?
The InChIKey is KICRLMZFAZGWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN2O2/c9-6-4-2-1-3-5(6)7-10-8(12)13-11-7/h1-4H,(H,10,11,12).
What are the key properties of 3-(2-chlorophenyl)-4H-1,2,4-oxadiazol-5-one?
3-(2-chlorophenyl)-4H-1,2,4-oxadiazol-5-one has a molecular weight of 196.59 g/mol, XLogP of 1.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135591017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).