2-bromo-3-oxobutanedioic acid

C4H3BrO5 — CID 22997461

IUPAC2-bromo-3-oxobutanedioic acid
SMILESO=C(O)C(=O)C(Br)C(=O)O
InChIInChI=1S/C4H3BrO5/c5-1(3(7)8)2(6)4(9)10/h1H,(H,7,8)(H,9,10)
InChIKeyXBEMNQCXFGMTQL-UHFFFAOYSA-N
MW210.97 g/mol
LogP-0.51
Rot. Bonds3

About 2-bromo-3-oxobutanedioic acid

2-bromo-3-oxobutanedioic acid (PubChem CID 22997461) has the molecular formula C4H3BrO5 and a molecular weight of 210.97 g/mol. Its IUPAC name is 2-bromo-3-oxobutanedioic acid.

Molecular Properties

Compound Name2-bromo-3-oxobutanedioic acid
PubChem CID22997461
Molecular FormulaC4H3BrO5
Molecular Weight210.97 g/mol
Exact Mass209.92
IUPAC Name2-bromo-3-oxobutanedioic acid
SMILESO=C(O)C(=O)C(Br)C(=O)O
InChIInChI=1S/C4H3BrO5/c5-1(3(7)8)2(6)4(9)10/h1H,(H,7,8)(H,9,10)
InChIKeyXBEMNQCXFGMTQL-UHFFFAOYSA-N
XLogP-0.51
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.97
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-2,4-dioxo-4-phenylbutanoic acid
CID 142761729
2-bromopropanedioic acid;butane
CID 87887859
1,3-dioxopropane-1,2,3-tricarboxylic acid
CID 163670622
2,2-dibromoacetic acid;silver
CID 138115790
(2R,3R)-2,3-dibromobutanedioic acid
CID 3246557
(2S)-2-bromo-4,4,4-trifluoro-3-oxobutanoic acid
CID 98469172
(2S)-2-bromopropanoic acid
CID 642232
(2S)-2-bromo-2-iodoacetic acid
CID 95858521
2-bromo-3-oxooct-6-enoic acid
CID 174364933
3-methyl-2,4-dioxopentanedioic acid
CID 19100434
alumane;carboxy(trihydroxy)phosphanium
CID 174760708
(2R,3S,4S)-2,3,4-trihydroxy-5-oxohexanedioic acid
CID 13295408

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-oxobutanedioic acid?
The IUPAC name of 2-bromo-3-oxobutanedioic acid (CID 22997461) is 2-bromo-3-oxobutanedioic acid.
What is the SMILES notation for 2-bromo-3-oxobutanedioic acid?
The canonical SMILES for 2-bromo-3-oxobutanedioic acid is O=C(O)C(=O)C(Br)C(=O)O.
What is the InChIKey of 2-bromo-3-oxobutanedioic acid?
The InChIKey is XBEMNQCXFGMTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3BrO5/c5-1(3(7)8)2(6)4(9)10/h1H,(H,7,8)(H,9,10).
What are the key properties of 2-bromo-3-oxobutanedioic acid?
2-bromo-3-oxobutanedioic acid has a molecular weight of 210.97 g/mol, XLogP of -0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-oxobutanedioic acid is sourced from PubChem (CID 22997461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).