3-[(5-bromo-2-oxo-1-pyridinyl)methyl]furan-2-carboxylic acid

C11H8BrNO4 — CID 43132070

IUPAC3-[(5-bromo-2-oxo-1-pyridinyl)methyl]furan-2-carboxylic acid
SMILESO=C(O)c1occc1Cn1cc(Br)ccc1=O
InChIInChI=1S/C11H8BrNO4/c12-8-1-2-9(14)13(6-8)5-7-3-4-17-10(7)11(15)16/h1-4,6H,5H2,(H,15,16)
InChIKeyKTLBZTGXWWKMII-UHFFFAOYSA-N
MW298.09 g/mol
LogP1.95
Rot. Bonds3

About 3-[(5-bromo-2-oxo-1-pyridinyl)methyl]furan-2-carboxylic acid

3-[(5-bromo-2-oxo-1-pyridinyl)methyl]furan-2-carboxylic acid (PubChem CID 43132070) has the molecular formula C11H8BrNO4 and a molecular weight of 298.09 g/mol. Its IUPAC name is 3-[(5-bromo-2-oxo-1-pyridinyl)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[(5-bromo-2-oxo-1-pyridinyl)methyl]furan-2-carboxylic acid
PubChem CID43132070
Molecular FormulaC11H8BrNO4
Molecular Weight298.09 g/mol
Exact Mass296.96
IUPAC Name3-[(5-bromo-2-oxo-1-pyridinyl)methyl]furan-2-carboxylic acid
SMILESO=C(O)c1occc1Cn1cc(Br)ccc1=O
InChIInChI=1S/C11H8BrNO4/c12-8-1-2-9(14)13(6-8)5-7-3-4-17-10(7)11(15)16/h1-4,6H,5H2,(H,15,16)
InChIKeyKTLBZTGXWWKMII-UHFFFAOYSA-N
XLogP1.95
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.09
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-oxo-1-pyridinyl)methyl]furan-2-carboxylic acid?
The IUPAC name of 3-[(5-bromo-2-oxo-1-pyridinyl)methyl]furan-2-carboxylic acid (CID 43132070) is 3-[(5-bromo-2-oxo-1-pyridinyl)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[(5-bromo-2-oxo-1-pyridinyl)methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[(5-bromo-2-oxo-1-pyridinyl)methyl]furan-2-carboxylic acid is O=C(O)c1occc1Cn1cc(Br)ccc1=O.
What is the InChIKey of 3-[(5-bromo-2-oxo-1-pyridinyl)methyl]furan-2-carboxylic acid?
The InChIKey is KTLBZTGXWWKMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO4/c12-8-1-2-9(14)13(6-8)5-7-3-4-17-10(7)11(15)16/h1-4,6H,5H2,(H,15,16).
What are the key properties of 3-[(5-bromo-2-oxo-1-pyridinyl)methyl]furan-2-carboxylic acid?
3-[(5-bromo-2-oxo-1-pyridinyl)methyl]furan-2-carboxylic acid has a molecular weight of 298.09 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-oxo-1-pyridinyl)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 43132070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).