4,4-dibromobut-2-enoic acid

C4H4Br2O2 — CID 175534024

IUPAC4,4-dibromobut-2-enoic acid
SMILESO=C(O)C=CC(Br)Br
InChIInChI=1S/C4H4Br2O2/c5-3(6)1-2-4(7)8/h1-3H,(H,7,8)
InChIKeyGPACZDIDMDBSFF-UHFFFAOYSA-N
MW243.88 g/mol
LogP1.74
Rot. Bonds2

About 4,4-dibromobut-2-enoic acid

4,4-dibromobut-2-enoic acid (PubChem CID 175534024) has the molecular formula C4H4Br2O2 and a molecular weight of 243.88 g/mol. Its IUPAC name is 4,4-dibromobut-2-enoic acid.

Molecular Properties

Compound Name4,4-dibromobut-2-enoic acid
PubChem CID175534024
Molecular FormulaC4H4Br2O2
Molecular Weight243.88 g/mol
Exact Mass241.86
IUPAC Name4,4-dibromobut-2-enoic acid
SMILESO=C(O)C=CC(Br)Br
InChIInChI=1S/C4H4Br2O2/c5-3(6)1-2-4(7)8/h1-3H,(H,7,8)
InChIKeyGPACZDIDMDBSFF-UHFFFAOYSA-N
XLogP1.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.88
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-bromo-4-hydroxybut-2-enoic acid
CID 21430697
(2E,5E)-4-[(E)-2-carboxyethenyl]hepta-2,5-dienedioic acid
CID 59008552
(2E,4S,5R,6E)-4,5-dihydroxyocta-2,6-dienedioic acid
CID 165355300
(E)-4-fluoropent-2-enoic acid
CID 87509994
4-ethylhepta-2,5-dienedioic acid
CID 54361689
CID 87073039
CID 87073039
(Z)-but-2-enedioic acid;copper(1+)
CID 139263227
(E)-but-2-enedioic acid;iron
CID 5478817
(Z)-but-2-enedioic acid;manganese
CID 87121555
(Z)-but-2-enedioic acid;nickel
CID 24883656
tris(but-2-enedioic acid);hydrate
CID 173409563
(Z)-but-2-enedioic acid;hydrate
CID 86620054

Frequently Asked Questions

What is the IUPAC name of 4,4-dibromobut-2-enoic acid?
The IUPAC name of 4,4-dibromobut-2-enoic acid (CID 175534024) is 4,4-dibromobut-2-enoic acid.
What is the SMILES notation for 4,4-dibromobut-2-enoic acid?
The canonical SMILES for 4,4-dibromobut-2-enoic acid is O=C(O)C=CC(Br)Br.
What is the InChIKey of 4,4-dibromobut-2-enoic acid?
The InChIKey is GPACZDIDMDBSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4Br2O2/c5-3(6)1-2-4(7)8/h1-3H,(H,7,8).
What are the key properties of 4,4-dibromobut-2-enoic acid?
4,4-dibromobut-2-enoic acid has a molecular weight of 243.88 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dibromobut-2-enoic acid is sourced from PubChem (CID 175534024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).