3-(5-bromo-3-pyridinyl)-2-methyl-3-oxopropanoic acid

C9H8BrNO3 — CID 71295409

IUPAC3-(5-bromo-3-pyridinyl)-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)c1cncc(Br)c1
InChIInChI=1S/C9H8BrNO3/c1-5(9(13)14)8(12)6-2-7(10)4-11-3-6/h2-5H,1H3,(H,13,14)
InChIKeyYJMZQUWUYJLVGA-UHFFFAOYSA-N
MW258.07 g/mol
LogP1.75
Rot. Bonds3

About 3-(5-bromo-3-pyridinyl)-2-methyl-3-oxopropanoic acid

3-(5-bromo-3-pyridinyl)-2-methyl-3-oxopropanoic acid (PubChem CID 71295409) has the molecular formula C9H8BrNO3 and a molecular weight of 258.07 g/mol. Its IUPAC name is 3-(5-bromo-3-pyridinyl)-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(5-bromo-3-pyridinyl)-2-methyl-3-oxopropanoic acid
PubChem CID71295409
Molecular FormulaC9H8BrNO3
Molecular Weight258.07 g/mol
Exact Mass256.97
IUPAC Name3-(5-bromo-3-pyridinyl)-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)c1cncc(Br)c1
InChIInChI=1S/C9H8BrNO3/c1-5(9(13)14)8(12)6-2-7(10)4-11-3-6/h2-5H,1H3,(H,13,14)
InChIKeyYJMZQUWUYJLVGA-UHFFFAOYSA-N
XLogP1.75
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.07
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-Pyridinepropanoic acid, beta-oxo-, methyl ester
CID 108645
(5-Bromopyridin-3-yl)(phenyl)methanone
CID 796643
Ethyl 3-oxo-3-(pyridin-3-yl)propanoate
CID 222197
Methyl 5-bromonicotinoylacetate
CID 2736828
tert-Butyl 3-oxo-3-(pyridin-3-yl)propanoate
CID 22925074
3-(5-Bromopyridin-3-yl)propanoic acid
CID 45158840
3-(6-Bromopyridin-3-yl)propanoic acid
CID 73012596
5-Bromo-2-cyclopropylpyridine-3-carboxylic acid
CID 84030869
3-(2-Bromopyridin-3-yl)propanoic acid
CID 105487408
Nicotinoyl-gamma-aminobutyric acid
CID 20163810
3-(5-Bromopyridin-3-yl)propanoic acid hydrochloride
CID 71758122
3-Oxo-3-(pyridin-3-yl)propanoic acid
CID 17908864

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-3-pyridinyl)-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-(5-bromo-3-pyridinyl)-2-methyl-3-oxopropanoic acid (CID 71295409) is 3-(5-bromo-3-pyridinyl)-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-(5-bromo-3-pyridinyl)-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-(5-bromo-3-pyridinyl)-2-methyl-3-oxopropanoic acid is CC(C(=O)O)C(=O)c1cncc(Br)c1.
What is the InChIKey of 3-(5-bromo-3-pyridinyl)-2-methyl-3-oxopropanoic acid?
The InChIKey is YJMZQUWUYJLVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO3/c1-5(9(13)14)8(12)6-2-7(10)4-11-3-6/h2-5H,1H3,(H,13,14).
What are the key properties of 3-(5-bromo-3-pyridinyl)-2-methyl-3-oxopropanoic acid?
3-(5-bromo-3-pyridinyl)-2-methyl-3-oxopropanoic acid has a molecular weight of 258.07 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-3-pyridinyl)-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 71295409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).