3-bromo-2-methylbut-2-enoic acid

C5H7BrO2 — CID 567193

IUPAC3-bromo-2-methylbut-2-enoic acid
SMILESCC(Br)=C(C)C(=O)O
InChIInChI=1S/C5H7BrO2/c1-3(4(2)6)5(7)8/h1-2H3,(H,7,8)
InChIKeyJYWSJFSJLIAEOC-UHFFFAOYSA-N
MW179.01 g/mol
LogP1.76
Rot. Bonds1

About 3-bromo-2-methylbut-2-enoic acid

3-bromo-2-methylbut-2-enoic acid (PubChem CID 567193) has the molecular formula C5H7BrO2 and a molecular weight of 179.01 g/mol. Its IUPAC name is 3-bromo-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name3-bromo-2-methylbut-2-enoic acid
PubChem CID567193
Molecular FormulaC5H7BrO2
Molecular Weight179.01 g/mol
Exact Mass177.96
IUPAC Name3-bromo-2-methylbut-2-enoic acid
SMILESCC(Br)=C(C)C(=O)O
InChIInChI=1S/C5H7BrO2/c1-3(4(2)6)5(7)8/h1-2H3,(H,7,8)
InChIKeyJYWSJFSJLIAEOC-UHFFFAOYSA-N
XLogP1.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.01
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,3-Dimethylbut-2-enoic acid
CID 535246
2-Bromo-3-methylbut-2-enoic acid
CID 543085
(E)-3-bromo-2-methylbut-2-enoic acid
CID 819060
3,3-Dibromo-2-methylprop-2-enoic acid
CID 5324787
(Z)-3-bromo-2-methylbut-2-enoic acid
CID 819058
gamma-Bromotiglic acid
CID 10910138
4-Bromo-2-methyl-2-butenoic acid
CID 53661307
(Z)-2-Bromo-3-methyl-2-butenedioic acid
CID 21675694
(E)-2-bromo-3-methylbut-2-enedioic acid
CID 21675693
(E)-2-(bromomethyl)-3-methylbut-2-enedioic acid
CID 22226394
2-Bromo-3-methylbut-2-enedioic acid
CID 53752994
(E)-3-bromo-2-methylpent-2-enoic acid
CID 87220598

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methylbut-2-enoic acid?
The IUPAC name of 3-bromo-2-methylbut-2-enoic acid (CID 567193) is 3-bromo-2-methylbut-2-enoic acid.
What is the SMILES notation for 3-bromo-2-methylbut-2-enoic acid?
The canonical SMILES for 3-bromo-2-methylbut-2-enoic acid is CC(Br)=C(C)C(=O)O.
What is the InChIKey of 3-bromo-2-methylbut-2-enoic acid?
The InChIKey is JYWSJFSJLIAEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7BrO2/c1-3(4(2)6)5(7)8/h1-2H3,(H,7,8).
What are the key properties of 3-bromo-2-methylbut-2-enoic acid?
3-bromo-2-methylbut-2-enoic acid has a molecular weight of 179.01 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methylbut-2-enoic acid is sourced from PubChem (CID 567193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).