2-bromo-2-ethenylpropanedioic acid

C5H5BrO4 — CID 87926855

IUPAC2-bromo-2-ethenylpropanedioic acid
SMILESC=CC(Br)(C(=O)O)C(=O)O
InChIInChI=1S/C5H5BrO4/c1-2-5(6,3(7)8)4(9)10/h2H,1H2,(H,7,8)(H,9,10)
InChIKeyKRNCHKASWRZPPB-UHFFFAOYSA-N
MW208.99 g/mol
LogP0.48
Rot. Bonds3

About 2-bromo-2-ethenylpropanedioic acid

2-bromo-2-ethenylpropanedioic acid (PubChem CID 87926855) has the molecular formula C5H5BrO4 and a molecular weight of 208.99 g/mol. Its IUPAC name is 2-bromo-2-ethenylpropanedioic acid.

Molecular Properties

Compound Name2-bromo-2-ethenylpropanedioic acid
PubChem CID87926855
Molecular FormulaC5H5BrO4
Molecular Weight208.99 g/mol
Exact Mass207.94
IUPAC Name2-bromo-2-ethenylpropanedioic acid
SMILESC=CC(Br)(C(=O)O)C(=O)O
InChIInChI=1S/C5H5BrO4/c1-2-5(6,3(7)8)4(9)10/h2H,1H2,(H,7,8)(H,9,10)
InChIKeyKRNCHKASWRZPPB-UHFFFAOYSA-N
XLogP0.48
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.99
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-2-ethylbut-3-enoic acid
CID 154305040
2-ethenyl-2-methylbut-3-enoic acid
CID 54134435
2-amino-2-ethenylpropanedioic acid
CID 55285950
(2R)-2-(bromomethyl)-2-hydroxybut-3-enoic acid
CID 156876144
(2S)-2-hydroxy-2-methylbut-3-enoic acid
CID 11205735
ethene;prop-2-enoic acid;hydrate
CID 174424399
2-bromo-2-methylpropanoic acid
CID 159388254
ethene;prop-1-ene;terephthalic acid
CID 70629697
2-methyl-2-(tribromomethyl)pent-4-enoic acid
CID 118234821
2-bromo-2-methylhept-6-enoic acid
CID 14195750
carbonic acid;ethene
CID 18430440
2,2-dimethylpropanoic acid;prop-2-enoic acid
CID 88656753

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-ethenylpropanedioic acid?
The IUPAC name of 2-bromo-2-ethenylpropanedioic acid (CID 87926855) is 2-bromo-2-ethenylpropanedioic acid.
What is the SMILES notation for 2-bromo-2-ethenylpropanedioic acid?
The canonical SMILES for 2-bromo-2-ethenylpropanedioic acid is C=CC(Br)(C(=O)O)C(=O)O.
What is the InChIKey of 2-bromo-2-ethenylpropanedioic acid?
The InChIKey is KRNCHKASWRZPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5BrO4/c1-2-5(6,3(7)8)4(9)10/h2H,1H2,(H,7,8)(H,9,10).
What are the key properties of 2-bromo-2-ethenylpropanedioic acid?
2-bromo-2-ethenylpropanedioic acid has a molecular weight of 208.99 g/mol, XLogP of 0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-ethenylpropanedioic acid is sourced from PubChem (CID 87926855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).