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

C15H12NNaO4 — CID 23724912

IUPACsodium;5-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxylate;hydrate
SMILESO.O=C([O-])c1cc2cc(Cc3cccnc3)ccc2o1.[Na+]
InChIInChI=1S/C15H11NO3.Na.H2O/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);;1H2/q;+1;/p-1
InChIKeyUVXKTLQOOXTOML-UHFFFAOYSA-M
MW293.25 g/mol
LogP-2.04
Rot. Bonds3

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

sodium;5-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxylate;hydrate (PubChem CID 23724912) has the molecular formula C15H12NNaO4 and a molecular weight of 293.25 g/mol. Its IUPAC name is sodium;5-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxylate;hydrate.

Molecular Properties

Compound Namesodium;5-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxylate;hydrate
PubChem CID23724912
Molecular FormulaC15H12NNaO4
Molecular Weight293.25 g/mol
Exact Mass293.07
IUPAC Namesodium;5-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxylate;hydrate
SMILESO.O=C([O-])c1cc2cc(Cc3cccnc3)ccc2o1.[Na+]
InChIInChI=1S/C15H11NO3.Na.H2O/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);;1H2/q;+1;/p-1
InChIKeyUVXKTLQOOXTOML-UHFFFAOYSA-M
XLogP-2.04
TPSA97.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.25
LogP ≤ 5-2.04
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;hydrate?
The IUPAC name of sodium;5-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxylate;hydrate (CID 23724912) is sodium;5-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxylate;hydrate.
What is the SMILES notation for sodium;5-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxylate;hydrate?
The canonical SMILES for sodium;5-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxylate;hydrate is O.O=C([O-])c1cc2cc(Cc3cccnc3)ccc2o1.[Na+].
What is the InChIKey of sodium;5-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxylate;hydrate?
The InChIKey is UVXKTLQOOXTOML-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H11NO3.Na.H2O/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);;1H2/q;+1;/p-1.
What are the key properties of sodium;5-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxylate;hydrate?
sodium;5-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxylate;hydrate has a molecular weight of 293.25 g/mol, XLogP of -2.04, 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;hydrate is sourced from PubChem (CID 23724912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).