4-(5-bromothiophen-2-yl)-2,4-dioxobutanoic acid

C8H5BrO4S — CID 510822

IUPAC4-(5-bromothiophen-2-yl)-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)c1ccc(Br)s1
InChIInChI=1S/C8H5BrO4S/c9-7-2-1-6(14-7)4(10)3-5(11)8(12)13/h1-2H,3H2,(H,12,13)
InChIKeyBHUPKXICYIJXFW-UHFFFAOYSA-N
MW277.10 g/mol
LogP1.74
Rot. Bonds4

About 4-(5-bromothiophen-2-yl)-2,4-dioxobutanoic acid

4-(5-bromothiophen-2-yl)-2,4-dioxobutanoic acid (PubChem CID 510822) has the molecular formula C8H5BrO4S and a molecular weight of 277.10 g/mol. Its IUPAC name is 4-(5-bromothiophen-2-yl)-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-(5-bromothiophen-2-yl)-2,4-dioxobutanoic acid
PubChem CID510822
Molecular FormulaC8H5BrO4S
Molecular Weight277.10 g/mol
Exact Mass275.91
IUPAC Name4-(5-bromothiophen-2-yl)-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)c1ccc(Br)s1
InChIInChI=1S/C8H5BrO4S/c9-7-2-1-6(14-7)4(10)3-5(11)8(12)13/h1-2H,3H2,(H,12,13)
InChIKeyBHUPKXICYIJXFW-UHFFFAOYSA-N
XLogP1.74
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.10
LogP ≤ 51.74
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

3-(2-Thenoyl)propionic acid
CID 78385
3-Bromo-4-oxo-4-thiophen-2-YL-butyric acid
CID 2769972
4-(5-Ethylthiophen-2-yl)-4-oxobutanoic acid
CID 6497071
4-(5-Methylthiophen-2-yl)-4-oxobutanoic acid
CID 2517627
4,7-Dioxo-7-thiophen-2-yl-heptanoic acid
CID 2915935
2,4-Dioxo-4-(5-trifluoromethyl-thiophen-2-yl)-butyric acid
CID 44392632
2,4-Dioxo-4-(thiophen-2-yl)butanoic acid
CID 2771674
3-(5-Bromothiophen-2-yl)-2-oxopropanoic acid
CID 20121160
2-(5-Bromothiophen-2-yl)-2-oxoacetic acid
CID 14452586
2-Thiophenebutanoic acid, 3-bromo-alpha,gamma-dioxo-
CID 510823
Ethyl 4-(5-bromothiophen-2-yl)-3-fluoro-2,4-dioxobutanoate
CID 59632197
3-Fluoro-2,4-dioxo-4-thiophen-2-ylbutanoic acid
CID 152123581

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromothiophen-2-yl)-2,4-dioxobutanoic acid?
The IUPAC name of 4-(5-bromothiophen-2-yl)-2,4-dioxobutanoic acid (CID 510822) is 4-(5-bromothiophen-2-yl)-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-(5-bromothiophen-2-yl)-2,4-dioxobutanoic acid?
The canonical SMILES for 4-(5-bromothiophen-2-yl)-2,4-dioxobutanoic acid is O=C(O)C(=O)CC(=O)c1ccc(Br)s1.
What is the InChIKey of 4-(5-bromothiophen-2-yl)-2,4-dioxobutanoic acid?
The InChIKey is BHUPKXICYIJXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrO4S/c9-7-2-1-6(14-7)4(10)3-5(11)8(12)13/h1-2H,3H2,(H,12,13).
What are the key properties of 4-(5-bromothiophen-2-yl)-2,4-dioxobutanoic acid?
4-(5-bromothiophen-2-yl)-2,4-dioxobutanoic acid has a molecular weight of 277.10 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromothiophen-2-yl)-2,4-dioxobutanoic acid is sourced from PubChem (CID 510822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).