3,3-dibromo-2-methylprop-2-enoate

C4H3Br2O2- — CID 20573966

IUPAC3,3-dibromo-2-methylprop-2-enoate
SMILESCC(C(=O)[O-])=C(Br)Br
InChIInChI=1S/C4H4Br2O2/c1-2(3(5)6)4(7)8/h1H3,(H,7,8)/p-1
InChIKeyDHRREYDFHOXGAU-UHFFFAOYSA-M
MW242.87 g/mol
LogP0.76
Rot. Bonds1

About 3,3-dibromo-2-methylprop-2-enoate

3,3-dibromo-2-methylprop-2-enoate (PubChem CID 20573966) has the molecular formula C4H3Br2O2- and a molecular weight of 242.87 g/mol. Its IUPAC name is 3,3-dibromo-2-methylprop-2-enoate.

Molecular Properties

Compound Name3,3-dibromo-2-methylprop-2-enoate
PubChem CID20573966
Molecular FormulaC4H3Br2O2-
Molecular Weight242.87 g/mol
Exact Mass240.85
IUPAC Name3,3-dibromo-2-methylprop-2-enoate
SMILESCC(C(=O)[O-])=C(Br)Br
InChIInChI=1S/C4H4Br2O2/c1-2(3(5)6)4(7)8/h1H3,(H,7,8)/p-1
InChIKeyDHRREYDFHOXGAU-UHFFFAOYSA-M
XLogP0.76
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.87
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1-dibromo-2-methylpent-1-en-3-one
CID 102588025
3,3-dichloro-2-methylprop-2-enoate
CID 21311713
potassium;sodium;diacetate
CID 21470705
potassium;methanol;acetate
CID 87290228
dipotassium;acetic acid;diacetate
CID 158588749
potassium;gold;palladium;acetate
CID 173229900
cesium 2-oxopropanoate
CID 23676701
2-methylbut-2-enoate
CID 20982153
4-fluoro-3-(fluoromethyl)-2-methylbut-2-enoate
CID 20977010
bis(cobalt(2+));tetraacetate
CID 157121376
tricalcium diacetate
CID 19804487
terbium(3+) acetate
CID 22482914

Frequently Asked Questions

What is the IUPAC name of 3,3-dibromo-2-methylprop-2-enoate?
The IUPAC name of 3,3-dibromo-2-methylprop-2-enoate (CID 20573966) is 3,3-dibromo-2-methylprop-2-enoate.
What is the SMILES notation for 3,3-dibromo-2-methylprop-2-enoate?
The canonical SMILES for 3,3-dibromo-2-methylprop-2-enoate is CC(C(=O)[O-])=C(Br)Br.
What is the InChIKey of 3,3-dibromo-2-methylprop-2-enoate?
The InChIKey is DHRREYDFHOXGAU-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H4Br2O2/c1-2(3(5)6)4(7)8/h1H3,(H,7,8)/p-1.
What are the key properties of 3,3-dibromo-2-methylprop-2-enoate?
3,3-dibromo-2-methylprop-2-enoate has a molecular weight of 242.87 g/mol, XLogP of 0.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dibromo-2-methylprop-2-enoate is sourced from PubChem (CID 20573966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).