4-[(5-bromo-6-chloro-3-pyridinyl)amino]-2,3-dimethyl-4-oxobutanoic acid

C11H12BrClN2O3 — CID 114050182

IUPAC4-[(5-bromo-6-chloro-3-pyridinyl)amino]-2,3-dimethyl-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)Nc1cnc(Cl)c(Br)c1
InChIInChI=1S/C11H12BrClN2O3/c1-5(6(2)11(17)18)10(16)15-7-3-8(12)9(13)14-4-7/h3-6H,1-2H3,(H,15,16)(H,17,18)
InChIKeyXSFRWKWAHAUYAR-UHFFFAOYSA-N
MW335.59 g/mol
LogP2.79
Rot. Bonds4

About 4-[(5-bromo-6-chloro-3-pyridinyl)amino]-2,3-dimethyl-4-oxobutanoic acid

4-[(5-bromo-6-chloro-3-pyridinyl)amino]-2,3-dimethyl-4-oxobutanoic acid (PubChem CID 114050182) has the molecular formula C11H12BrClN2O3 and a molecular weight of 335.59 g/mol. Its IUPAC name is 4-[(5-bromo-6-chloro-3-pyridinyl)amino]-2,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(5-bromo-6-chloro-3-pyridinyl)amino]-2,3-dimethyl-4-oxobutanoic acid
PubChem CID114050182
Molecular FormulaC11H12BrClN2O3
Molecular Weight335.59 g/mol
Exact Mass333.97
IUPAC Name4-[(5-bromo-6-chloro-3-pyridinyl)amino]-2,3-dimethyl-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)Nc1cnc(Cl)c(Br)c1
InChIInChI=1S/C11H12BrClN2O3/c1-5(6(2)11(17)18)10(16)15-7-3-8(12)9(13)14-4-7/h3-6H,1-2H3,(H,15,16)(H,17,18)
InChIKeyXSFRWKWAHAUYAR-UHFFFAOYSA-N
XLogP2.79
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.59
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-[(5-bromo-6-chloro-3-pyridinyl)amino]-2,3-dimethyl-4-oxobutanoic acid with MolForge

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Related Compounds

N-(5-bromo-6-chloro-3-pyridinyl)-3-methyl-2-propan-2-ylbutanamide
CID 114282380
N-(5-bromo-6-chloro-3-pyridinyl)-4-methylbenzamide
CID 113267904
N-(5-bromo-6-chloro-3-pyridinyl)cyclopropanecarboxamide
CID 103816457
N-(5-bromo-6-chloro-3-pyridinyl)-2-methyl-2-phenylpropanamide
CID 103816430
4-(3-bromo-5-methoxyanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103499054
N-(5-bromo-6-chloro-3-pyridinyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 103816486
N-(5-bromo-6-chloro-3-pyridinyl)-3-chloro-4-methylbenzamide
CID 114050552
4-[(5-bromo-2-pyridinyl)amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103498673
2-bromo-N-(5-bromo-6-chloro-3-pyridinyl)-3-methylbenzamide
CID 113434241
N-(5-bromo-6-chloro-3-pyridinyl)-2-chloropyridine-3-carboxamide
CID 103816473
N-(5-bromo-6-chloro-3-pyridinyl)-2-(2-fluorophenyl)acetamide
CID 103816476
N-(5-bromo-6-chloro-3-pyridinyl)-4-fluoro-3-methylbenzamide
CID 104624744

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-6-chloro-3-pyridinyl)amino]-2,3-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[(5-bromo-6-chloro-3-pyridinyl)amino]-2,3-dimethyl-4-oxobutanoic acid (CID 114050182) is 4-[(5-bromo-6-chloro-3-pyridinyl)amino]-2,3-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[(5-bromo-6-chloro-3-pyridinyl)amino]-2,3-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[(5-bromo-6-chloro-3-pyridinyl)amino]-2,3-dimethyl-4-oxobutanoic acid is CC(C(=O)O)C(C)C(=O)Nc1cnc(Cl)c(Br)c1.
What is the InChIKey of 4-[(5-bromo-6-chloro-3-pyridinyl)amino]-2,3-dimethyl-4-oxobutanoic acid?
The InChIKey is XSFRWKWAHAUYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClN2O3/c1-5(6(2)11(17)18)10(16)15-7-3-8(12)9(13)14-4-7/h3-6H,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 4-[(5-bromo-6-chloro-3-pyridinyl)amino]-2,3-dimethyl-4-oxobutanoic acid?
4-[(5-bromo-6-chloro-3-pyridinyl)amino]-2,3-dimethyl-4-oxobutanoic acid has a molecular weight of 335.59 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-6-chloro-3-pyridinyl)amino]-2,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 114050182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).