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

C12H11N2NaO4 — CID 162655443

IUPACsodium 3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESCOc1cccc(-c2noc(CCC(=O)[O-])n2)c1.[Na+]
InChIInChI=1S/C12H12N2O4.Na/c1-17-9-4-2-3-8(7-9)12-13-10(18-14-12)5-6-11(15)16;/h2-4,7H,5-6H2,1H3,(H,15,16);/q;+1/p-1
InChIKeyDZWKJFLKLAAYJN-UHFFFAOYSA-M
MW270.22 g/mol
LogP-2.57
Rot. Bonds5

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

sodium 3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate (PubChem CID 162655443) has the molecular formula C12H11N2NaO4 and a molecular weight of 270.22 g/mol. Its IUPAC name is sodium 3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate.

Molecular Properties

Compound Namesodium 3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate
PubChem CID162655443
Molecular FormulaC12H11N2NaO4
Molecular Weight270.22 g/mol
Exact Mass270.06
IUPAC Namesodium 3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESCOc1cccc(-c2noc(CCC(=O)[O-])n2)c1.[Na+]
InChIInChI=1S/C12H12N2O4.Na/c1-17-9-4-2-3-8(7-9)12-13-10(18-14-12)5-6-11(15)16;/h2-4,7H,5-6H2,1H3,(H,15,16);/q;+1/p-1
InChIKeyDZWKJFLKLAAYJN-UHFFFAOYSA-M
XLogP-2.57
TPSA88.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.22
LogP ≤ 5-2.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium 3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate?
The IUPAC name of sodium 3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate (CID 162655443) is sodium 3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate.
What is the SMILES notation for sodium 3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate?
The canonical SMILES for sodium 3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate is COc1cccc(-c2noc(CCC(=O)[O-])n2)c1.[Na+].
What is the InChIKey of sodium 3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate?
The InChIKey is DZWKJFLKLAAYJN-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H12N2O4.Na/c1-17-9-4-2-3-8(7-9)12-13-10(18-14-12)5-6-11(15)16;/h2-4,7H,5-6H2,1H3,(H,15,16);/q;+1/p-1.
What are the key properties of sodium 3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate?
sodium 3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate has a molecular weight of 270.22 g/mol, XLogP of -2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate is sourced from PubChem (CID 162655443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).