sodium 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate

C11H8ClN2NaO3 — CID 162665177

IUPACsodium 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESO=C([O-])CCc1nc(-c2ccc(Cl)cc2)no1.[Na+]
InChIInChI=1S/C11H9ClN2O3.Na/c12-8-3-1-7(2-4-8)11-13-9(17-14-11)5-6-10(15)16;/h1-4H,5-6H2,(H,15,16);/q;+1/p-1
InChIKeyWGOHRNNSZYDHJU-UHFFFAOYSA-M
MW274.64 g/mol
LogP-1.92
Rot. Bonds4

About sodium 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate

sodium 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate (PubChem CID 162665177) has the molecular formula C11H8ClN2NaO3 and a molecular weight of 274.64 g/mol. Its IUPAC name is sodium 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate.

Molecular Properties

Compound Namesodium 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
PubChem CID162665177
Molecular FormulaC11H8ClN2NaO3
Molecular Weight274.64 g/mol
Exact Mass274.01
IUPAC Namesodium 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESO=C([O-])CCc1nc(-c2ccc(Cl)cc2)no1.[Na+]
InChIInChI=1S/C11H9ClN2O3.Na/c12-8-3-1-7(2-4-8)11-13-9(17-14-11)5-6-10(15)16;/h1-4H,5-6H2,(H,15,16);/q;+1/p-1
InChIKeyWGOHRNNSZYDHJU-UHFFFAOYSA-M
XLogP-1.92
TPSA79.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.64
LogP ≤ 5-1.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanoate
CID 6927988
5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 58335940
1-(azepan-1-yl)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 9036823
(4-chlorophenyl) 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 24592474
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-prop-2-ynylpropanamide
CID 18110149
7-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-hydroxyheptanamide
CID 46190755
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-ol
CID 79191177
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-chlorophenyl)propanamide
CID 100759437
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2R)-pentan-2-yl]propanamide
CID 99641746
N-(4-chlorophenyl)-3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100762340
(2S)-2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-N-ethylpropanamide
CID 9470716
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(ethylamino)ethyl]propanamide
CID 119505234

Frequently Asked Questions

What is the IUPAC name of sodium 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate?
The IUPAC name of sodium 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate (CID 162665177) is sodium 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate.
What is the SMILES notation for sodium 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate?
The canonical SMILES for sodium 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate is O=C([O-])CCc1nc(-c2ccc(Cl)cc2)no1.[Na+].
What is the InChIKey of sodium 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate?
The InChIKey is WGOHRNNSZYDHJU-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H9ClN2O3.Na/c12-8-3-1-7(2-4-8)11-13-9(17-14-11)5-6-10(15)16;/h1-4H,5-6H2,(H,15,16);/q;+1/p-1.
What are the key properties of sodium 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate?
sodium 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate has a molecular weight of 274.64 g/mol, XLogP of -1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate is sourced from PubChem (CID 162665177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).