sodium 5-pyridin-3-yl-1-benzofuran-2-carboxylate

C14H8NNaO3 — CID 23682487

IUPACsodium 5-pyridin-3-yl-1-benzofuran-2-carboxylate
SMILESO=C([O-])c1cc2cc(-c3cccnc3)ccc2o1.[Na+]
InChIInChI=1S/C14H9NO3.Na/c16-14(17)13-7-11-6-9(3-4-12(11)18-13)10-2-1-5-15-8-10;/h1-8H,(H,16,17);/q;+1/p-1
InChIKeyNFPYAYKKIHIDEB-UHFFFAOYSA-M
MW261.21 g/mol
LogP-1.14
Rot. Bonds2

About sodium 5-pyridin-3-yl-1-benzofuran-2-carboxylate

sodium 5-pyridin-3-yl-1-benzofuran-2-carboxylate (PubChem CID 23682487) has the molecular formula C14H8NNaO3 and a molecular weight of 261.21 g/mol. Its IUPAC name is sodium 5-pyridin-3-yl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namesodium 5-pyridin-3-yl-1-benzofuran-2-carboxylate
PubChem CID23682487
Molecular FormulaC14H8NNaO3
Molecular Weight261.21 g/mol
Exact Mass261.04
IUPAC Namesodium 5-pyridin-3-yl-1-benzofuran-2-carboxylate
SMILESO=C([O-])c1cc2cc(-c3cccnc3)ccc2o1.[Na+]
InChIInChI=1S/C14H9NO3.Na/c16-14(17)13-7-11-6-9(3-4-12(11)18-13)10-2-1-5-15-8-10;/h1-8H,(H,16,17);/q;+1/p-1
InChIKeyNFPYAYKKIHIDEB-UHFFFAOYSA-M
XLogP-1.14
TPSA66.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.21
LogP ≤ 5-1.14
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-yl-1-benzofuran-2-carboxylate?
The IUPAC name of sodium 5-pyridin-3-yl-1-benzofuran-2-carboxylate (CID 23682487) is sodium 5-pyridin-3-yl-1-benzofuran-2-carboxylate.
What is the SMILES notation for sodium 5-pyridin-3-yl-1-benzofuran-2-carboxylate?
The canonical SMILES for sodium 5-pyridin-3-yl-1-benzofuran-2-carboxylate is O=C([O-])c1cc2cc(-c3cccnc3)ccc2o1.[Na+].
What is the InChIKey of sodium 5-pyridin-3-yl-1-benzofuran-2-carboxylate?
The InChIKey is NFPYAYKKIHIDEB-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H9NO3.Na/c16-14(17)13-7-11-6-9(3-4-12(11)18-13)10-2-1-5-15-8-10;/h1-8H,(H,16,17);/q;+1/p-1.
What are the key properties of sodium 5-pyridin-3-yl-1-benzofuran-2-carboxylate?
sodium 5-pyridin-3-yl-1-benzofuran-2-carboxylate has a molecular weight of 261.21 g/mol, XLogP of -1.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-pyridin-3-yl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 23682487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).