2-(3-amino-5-bromo-4-oxo-1-pyridinyl)propanoic acid

C8H9BrN2O3 — CID 165481718

IUPAC2-(3-amino-5-bromo-4-oxo-1-pyridinyl)propanoic acid
SMILESCC(C(=O)O)n1cc(N)c(=O)c(Br)c1
InChIInChI=1S/C8H9BrN2O3/c1-4(8(13)14)11-2-5(9)7(12)6(10)3-11/h2-4H,10H2,1H3,(H,13,14)
InChIKeyLYKRDMOCDVYKJH-UHFFFAOYSA-N
MW261.07 g/mol
LogP0.84
Rot. Bonds2

About 2-(3-amino-5-bromo-4-oxo-1-pyridinyl)propanoic acid

2-(3-amino-5-bromo-4-oxo-1-pyridinyl)propanoic acid (PubChem CID 165481718) has the molecular formula C8H9BrN2O3 and a molecular weight of 261.07 g/mol. Its IUPAC name is 2-(3-amino-5-bromo-4-oxo-1-pyridinyl)propanoic acid.

Molecular Properties

Compound Name2-(3-amino-5-bromo-4-oxo-1-pyridinyl)propanoic acid
PubChem CID165481718
Molecular FormulaC8H9BrN2O3
Molecular Weight261.07 g/mol
Exact Mass259.98
IUPAC Name2-(3-amino-5-bromo-4-oxo-1-pyridinyl)propanoic acid
SMILESCC(C(=O)O)n1cc(N)c(=O)c(Br)c1
InChIInChI=1S/C8H9BrN2O3/c1-4(8(13)14)11-2-5(9)7(12)6(10)3-11/h2-4H,10H2,1H3,(H,13,14)
InChIKeyLYKRDMOCDVYKJH-UHFFFAOYSA-N
XLogP0.84
TPSA85.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.07
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-5-bromo-4-oxo-1-pyridinyl)propanoic acid?
The IUPAC name of 2-(3-amino-5-bromo-4-oxo-1-pyridinyl)propanoic acid (CID 165481718) is 2-(3-amino-5-bromo-4-oxo-1-pyridinyl)propanoic acid.
What is the SMILES notation for 2-(3-amino-5-bromo-4-oxo-1-pyridinyl)propanoic acid?
The canonical SMILES for 2-(3-amino-5-bromo-4-oxo-1-pyridinyl)propanoic acid is CC(C(=O)O)n1cc(N)c(=O)c(Br)c1.
What is the InChIKey of 2-(3-amino-5-bromo-4-oxo-1-pyridinyl)propanoic acid?
The InChIKey is LYKRDMOCDVYKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O3/c1-4(8(13)14)11-2-5(9)7(12)6(10)3-11/h2-4H,10H2,1H3,(H,13,14).
What are the key properties of 2-(3-amino-5-bromo-4-oxo-1-pyridinyl)propanoic acid?
2-(3-amino-5-bromo-4-oxo-1-pyridinyl)propanoic acid has a molecular weight of 261.07 g/mol, XLogP of 0.84, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-5-bromo-4-oxo-1-pyridinyl)propanoic acid is sourced from PubChem (CID 165481718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).