sodium 5-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxylate

C15H10NNaO3 — CID 23663954

IUPACsodium 5-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxylate
SMILESO=C([O-])c1cc2cc(Cc3cccnc3)ccc2o1.[Na+]
InChIInChI=1S/C15H11NO3.Na/c17-15(18)14-8-12-7-10(3-4-13(12)19-14)6-11-2-1-5-16-9-11;/h1-5,7-9H,6H2,(H,17,18);/q;+1/p-1
InChIKeyXBTIPIZROJAKOJ-UHFFFAOYSA-M
MW275.24 g/mol
LogP-1.21
Rot. Bonds3

About sodium 5-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxylate

sodium 5-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxylate (PubChem CID 23663954) has the molecular formula C15H10NNaO3 and a molecular weight of 275.24 g/mol. Its IUPAC name is sodium 5-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namesodium 5-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxylate
PubChem CID23663954
Molecular FormulaC15H10NNaO3
Molecular Weight275.24 g/mol
Exact Mass275.06
IUPAC Namesodium 5-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxylate
SMILESO=C([O-])c1cc2cc(Cc3cccnc3)ccc2o1.[Na+]
InChIInChI=1S/C15H11NO3.Na/c17-15(18)14-8-12-7-10(3-4-13(12)19-14)6-11-2-1-5-16-9-11;/h1-5,7-9H,6H2,(H,17,18);/q;+1/p-1
InChIKeyXBTIPIZROJAKOJ-UHFFFAOYSA-M
XLogP-1.21
TPSA66.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.24
LogP ≤ 5-1.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium 5-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of sodium 5-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxylate (CID 23663954) is sodium 5-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for sodium 5-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for sodium 5-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxylate is O=C([O-])c1cc2cc(Cc3cccnc3)ccc2o1.[Na+].
What is the InChIKey of sodium 5-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxylate?
The InChIKey is XBTIPIZROJAKOJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H11NO3.Na/c17-15(18)14-8-12-7-10(3-4-13(12)19-14)6-11-2-1-5-16-9-11;/h1-5,7-9H,6H2,(H,17,18);/q;+1/p-1.
What are the key properties of sodium 5-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxylate?
sodium 5-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxylate has a molecular weight of 275.24 g/mol, XLogP of -1.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 23663954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).