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

C9H7N2NaO4 — CID 162676454

IUPACsodium 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESO=C([O-])CCc1nc(-c2ccco2)no1.[Na+]
InChIInChI=1S/C9H8N2O4.Na/c12-8(13)4-3-7-10-9(11-15-7)6-2-1-5-14-6;/h1-2,5H,3-4H2,(H,12,13);/q;+1/p-1
InChIKeyJJSJIYVYPSEWMK-UHFFFAOYSA-M
MW230.15 g/mol
LogP-2.98
Rot. Bonds4

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

sodium 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate (PubChem CID 162676454) has the molecular formula C9H7N2NaO4 and a molecular weight of 230.15 g/mol. Its IUPAC name is sodium 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate.

Molecular Properties

Compound Namesodium 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate
PubChem CID162676454
Molecular FormulaC9H7N2NaO4
Molecular Weight230.15 g/mol
Exact Mass230.03
IUPAC Namesodium 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESO=C([O-])CCc1nc(-c2ccco2)no1.[Na+]
InChIInChI=1S/C9H8N2O4.Na/c12-8(13)4-3-7-10-9(11-15-7)6-2-1-5-14-6;/h1-2,5H,3-4H2,(H,12,13);/q;+1/p-1
InChIKeyJJSJIYVYPSEWMK-UHFFFAOYSA-M
XLogP-2.98
TPSA92.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.15
LogP ≤ 5-2.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate?
The IUPAC name of sodium 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate (CID 162676454) is sodium 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate.
What is the SMILES notation for sodium 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate?
The canonical SMILES for sodium 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate is O=C([O-])CCc1nc(-c2ccco2)no1.[Na+].
What is the InChIKey of sodium 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate?
The InChIKey is JJSJIYVYPSEWMK-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H8N2O4.Na/c12-8(13)4-3-7-10-9(11-15-7)6-2-1-5-14-6;/h1-2,5H,3-4H2,(H,12,13);/q;+1/p-1.
What are the key properties of sodium 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate?
sodium 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate has a molecular weight of 230.15 g/mol, XLogP of -2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate is sourced from PubChem (CID 162676454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).