4-(5-bromo-2-pyridinyl)-2,4-dioxobutanoic acid

C9H6BrNO4 — CID 151174213

IUPAC4-(5-bromo-2-pyridinyl)-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)c1ccc(Br)cn1
InChIInChI=1S/C9H6BrNO4/c10-5-1-2-6(11-4-5)7(12)3-8(13)9(14)15/h1-2,4H,3H2,(H,14,15)
InChIKeyNCXNCPJKISHBMK-UHFFFAOYSA-N
MW272.05 g/mol
LogP1.07
Rot. Bonds4

About 4-(5-bromo-2-pyridinyl)-2,4-dioxobutanoic acid

4-(5-bromo-2-pyridinyl)-2,4-dioxobutanoic acid (PubChem CID 151174213) has the molecular formula C9H6BrNO4 and a molecular weight of 272.05 g/mol. Its IUPAC name is 4-(5-bromo-2-pyridinyl)-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-(5-bromo-2-pyridinyl)-2,4-dioxobutanoic acid
PubChem CID151174213
Molecular FormulaC9H6BrNO4
Molecular Weight272.05 g/mol
Exact Mass270.95
IUPAC Name4-(5-bromo-2-pyridinyl)-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)c1ccc(Br)cn1
InChIInChI=1S/C9H6BrNO4/c10-5-1-2-6(11-4-5)7(12)3-8(13)9(14)15/h1-2,4H,3H2,(H,14,15)
InChIKeyNCXNCPJKISHBMK-UHFFFAOYSA-N
XLogP1.07
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.05
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(5-bromo-2-pyridinyl)-3-oxopropanoate
CID 71580223
5-bromopyridine-2-carboxylic acid;hydrazine
CID 161359916
(2E)-2-(5-bromo-2-pyridinyl)-2-hydroxyiminoacetic acid
CID 175111598
methyl 5-bromopyridine-2-carboxylate
CID 7016458
ethane;methyl 5-bromopyridine-2-carboxylate
CID 143416930
1-(5-bromo-2-pyridinyl)-2-(2-methylcyclopropyl)ethanone
CID 167421881
3-[(5-bromopyridine-2-carbonyl)amino]pyrazine-2-carboxylic acid
CID 63262373
5-bromo-N'-(2-chloroacetyl)pyridine-2-carbohydrazide
CID 58997432
1-(5-bromo-2-pyridinyl)-2-imidazol-1-ylethanone
CID 23627079
3-[(5-bromopyridine-2-carbonyl)amino]-2,2-dimethylpropanoic acid
CID 115427045
5-bromo-N-(2,2-difluoroethyl)pyridine-2-carboxamide
CID 79080153
2-bromo-1-(5-bromo-2-pyridinyl)-2-methylpropan-1-one
CID 164562677

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-pyridinyl)-2,4-dioxobutanoic acid?
The IUPAC name of 4-(5-bromo-2-pyridinyl)-2,4-dioxobutanoic acid (CID 151174213) is 4-(5-bromo-2-pyridinyl)-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-(5-bromo-2-pyridinyl)-2,4-dioxobutanoic acid?
The canonical SMILES for 4-(5-bromo-2-pyridinyl)-2,4-dioxobutanoic acid is O=C(O)C(=O)CC(=O)c1ccc(Br)cn1.
What is the InChIKey of 4-(5-bromo-2-pyridinyl)-2,4-dioxobutanoic acid?
The InChIKey is NCXNCPJKISHBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNO4/c10-5-1-2-6(11-4-5)7(12)3-8(13)9(14)15/h1-2,4H,3H2,(H,14,15).
What are the key properties of 4-(5-bromo-2-pyridinyl)-2,4-dioxobutanoic acid?
4-(5-bromo-2-pyridinyl)-2,4-dioxobutanoic acid has a molecular weight of 272.05 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-pyridinyl)-2,4-dioxobutanoic acid is sourced from PubChem (CID 151174213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).