4-[(5-bromo-2-pyridinyl)amino]-4-oxobutanoic acid

C9H9BrN2O3 — CID 647833

IUPAC4-[(5-bromo-2-pyridinyl)amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc(Br)cn1
InChIInChI=1S/C9H9BrN2O3/c10-6-1-2-7(11-5-6)12-8(13)3-4-9(14)15/h1-2,5H,3-4H2,(H,14,15)(H,11,12,13)
InChIKeyXFYYQDHEDOXWGA-UHFFFAOYSA-N
MW273.09 g/mol
LogP1.65
Rot. Bonds4

About 4-[(5-bromo-2-pyridinyl)amino]-4-oxobutanoic acid

4-[(5-bromo-2-pyridinyl)amino]-4-oxobutanoic acid (PubChem CID 647833) has the molecular formula C9H9BrN2O3 and a molecular weight of 273.09 g/mol. Its IUPAC name is 4-[(5-bromo-2-pyridinyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(5-bromo-2-pyridinyl)amino]-4-oxobutanoic acid
PubChem CID647833
Molecular FormulaC9H9BrN2O3
Molecular Weight273.09 g/mol
Exact Mass271.98
IUPAC Name4-[(5-bromo-2-pyridinyl)amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc(Br)cn1
InChIInChI=1S/C9H9BrN2O3/c10-6-1-2-7(11-5-6)12-8(13)3-4-9(14)15/h1-2,5H,3-4H2,(H,14,15)(H,11,12,13)
InChIKeyXFYYQDHEDOXWGA-UHFFFAOYSA-N
XLogP1.65
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.09
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-pyridinyl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[(5-bromo-2-pyridinyl)amino]-4-oxobutanoic acid (CID 647833) is 4-[(5-bromo-2-pyridinyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(5-bromo-2-pyridinyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(5-bromo-2-pyridinyl)amino]-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1ccc(Br)cn1.
What is the InChIKey of 4-[(5-bromo-2-pyridinyl)amino]-4-oxobutanoic acid?
The InChIKey is XFYYQDHEDOXWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O3/c10-6-1-2-7(11-5-6)12-8(13)3-4-9(14)15/h1-2,5H,3-4H2,(H,14,15)(H,11,12,13).
What are the key properties of 4-[(5-bromo-2-pyridinyl)amino]-4-oxobutanoic acid?
4-[(5-bromo-2-pyridinyl)amino]-4-oxobutanoic acid has a molecular weight of 273.09 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-pyridinyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 647833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).