[2-(furan-2-ylmethylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate

C13H11BrN2O4 — CID 2352626

IUPAC[2-(furan-2-ylmethylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
SMILESO=C(COC(=O)c1cncc(Br)c1)NCc1ccco1
InChIInChI=1S/C13H11BrN2O4/c14-10-4-9(5-15-6-10)13(18)20-8-12(17)16-7-11-2-1-3-19-11/h1-6H,7-8H2,(H,16,17)
InChIKeyDUAUOJQXHWAIOC-UHFFFAOYSA-N
MW339.15 g/mol
LogP1.91
Rot. Bonds5

About [2-(furan-2-ylmethylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate

[2-(furan-2-ylmethylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate (PubChem CID 2352626) has the molecular formula C13H11BrN2O4 and a molecular weight of 339.15 g/mol. Its IUPAC name is [2-(furan-2-ylmethylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(furan-2-ylmethylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
PubChem CID2352626
Molecular FormulaC13H11BrN2O4
Molecular Weight339.15 g/mol
Exact Mass337.99
IUPAC Name[2-(furan-2-ylmethylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
SMILESO=C(COC(=O)c1cncc(Br)c1)NCc1ccco1
InChIInChI=1S/C13H11BrN2O4/c14-10-4-9(5-15-6-10)13(18)20-8-12(17)16-7-11-2-1-3-19-11/h1-6H,7-8H2,(H,16,17)
InChIKeyDUAUOJQXHWAIOC-UHFFFAOYSA-N
XLogP1.91
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.15
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate (CID 2352626) is [2-(furan-2-ylmethylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate.
What is the SMILES notation for [2-(furan-2-ylmethylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The canonical SMILES for [2-(furan-2-ylmethylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate is O=C(COC(=O)c1cncc(Br)c1)NCc1ccco1.
What is the InChIKey of [2-(furan-2-ylmethylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The InChIKey is DUAUOJQXHWAIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O4/c14-10-4-9(5-15-6-10)13(18)20-8-12(17)16-7-11-2-1-3-19-11/h1-6H,7-8H2,(H,16,17).
What are the key properties of [2-(furan-2-ylmethylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate?
[2-(furan-2-ylmethylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate has a molecular weight of 339.15 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-ylmethylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate is sourced from PubChem (CID 2352626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).