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

C8H9BrN2O3 — CID 103961758

IUPAC3-(3-amino-5-bromo-4-oxo-1-pyridinyl)propanoic acid
SMILESNc1cn(CCC(=O)O)cc(Br)c1=O
InChIInChI=1S/C8H9BrN2O3/c9-5-3-11(2-1-7(12)13)4-6(10)8(5)14/h3-4H,1-2,10H2,(H,12,13)
InChIKeyNUMQONIRVJTYBO-UHFFFAOYSA-N
MW261.07 g/mol
LogP0.67
Rot. Bonds3

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

3-(3-amino-5-bromo-4-oxo-1-pyridinyl)propanoic acid (PubChem CID 103961758) has the molecular formula C8H9BrN2O3 and a molecular weight of 261.07 g/mol. Its IUPAC name is 3-(3-amino-5-bromo-4-oxo-1-pyridinyl)propanoic acid.

Molecular Properties

Compound Name3-(3-amino-5-bromo-4-oxo-1-pyridinyl)propanoic acid
PubChem CID103961758
Molecular FormulaC8H9BrN2O3
Molecular Weight261.07 g/mol
Exact Mass259.98
IUPAC Name3-(3-amino-5-bromo-4-oxo-1-pyridinyl)propanoic acid
SMILESNc1cn(CCC(=O)O)cc(Br)c1=O
InChIInChI=1S/C8H9BrN2O3/c9-5-3-11(2-1-7(12)13)4-6(10)8(5)14/h3-4H,1-2,10H2,(H,12,13)
InChIKeyNUMQONIRVJTYBO-UHFFFAOYSA-N
XLogP0.67
TPSA85.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.07
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-5-bromo-4-oxo-1-pyridinyl)propanoic acid?
The IUPAC name of 3-(3-amino-5-bromo-4-oxo-1-pyridinyl)propanoic acid (CID 103961758) is 3-(3-amino-5-bromo-4-oxo-1-pyridinyl)propanoic acid.
What is the SMILES notation for 3-(3-amino-5-bromo-4-oxo-1-pyridinyl)propanoic acid?
The canonical SMILES for 3-(3-amino-5-bromo-4-oxo-1-pyridinyl)propanoic acid is Nc1cn(CCC(=O)O)cc(Br)c1=O.
What is the InChIKey of 3-(3-amino-5-bromo-4-oxo-1-pyridinyl)propanoic acid?
The InChIKey is NUMQONIRVJTYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O3/c9-5-3-11(2-1-7(12)13)4-6(10)8(5)14/h3-4H,1-2,10H2,(H,12,13).
What are the key properties of 3-(3-amino-5-bromo-4-oxo-1-pyridinyl)propanoic acid?
3-(3-amino-5-bromo-4-oxo-1-pyridinyl)propanoic acid has a molecular weight of 261.07 g/mol, XLogP of 0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-5-bromo-4-oxo-1-pyridinyl)propanoic acid is sourced from PubChem (CID 103961758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).