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

C5H7BrO2 — CID 543085

IUPAC2-bromo-3-methylbut-2-enoic acid
SMILESCC(C)=C(Br)C(=O)O
InChIInChI=1S/C5H7BrO2/c1-3(2)4(6)5(7)8/h1-2H3,(H,7,8)
InChIKeyPKWKVTRJEOMTSE-UHFFFAOYSA-N
MW179.01 g/mol
LogP1.76
Rot. Bonds1

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

2-bromo-3-methylbut-2-enoic acid (PubChem CID 543085) has the molecular formula C5H7BrO2 and a molecular weight of 179.01 g/mol. Its IUPAC name is 2-bromo-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name2-bromo-3-methylbut-2-enoic acid
PubChem CID543085
Molecular FormulaC5H7BrO2
Molecular Weight179.01 g/mol
Exact Mass177.96
IUPAC Name2-bromo-3-methylbut-2-enoic acid
SMILESCC(C)=C(Br)C(=O)O
InChIInChI=1S/C5H7BrO2/c1-3(2)4(6)5(7)8/h1-2H3,(H,7,8)
InChIKeyPKWKVTRJEOMTSE-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-Bromo-2-Butenoic Acid
CID 5312952
(E)-3-bromo-2-methylbut-2-enoic acid
CID 819060
(2E)-2,3-Dibromo-2-butenoic acid
CID 5996244
cis-alpha-Bromocrotonic acid
CID 5383581
(Z)-2,3-dibromobut-2-enoic acid
CID 21675700
(Z)-3-bromo-2-methylbut-2-enoic acid
CID 819058
(Z)-2-Bromo-3-methyl-2-butenedioic acid
CID 21675694
2-Butenoic acid, 2,3-dibromo-
CID 317456
(E)-2-bromo-3-methylbut-2-enedioic acid
CID 21675693
2-Bromo-3-(trifluoromethyl)-2-butenoic acid
CID 40786996
(2Z)-2-bromo-4,4,4-trifluoro-3-methylbut-2-enoic acid
CID 44717310
2-Bromo-4,4,4-trifluoro-3-methylbut-2-enoic acid
CID 53395634

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-methylbut-2-enoic acid?
The IUPAC name of 2-bromo-3-methylbut-2-enoic acid (CID 543085) is 2-bromo-3-methylbut-2-enoic acid.
What is the SMILES notation for 2-bromo-3-methylbut-2-enoic acid?
The canonical SMILES for 2-bromo-3-methylbut-2-enoic acid is CC(C)=C(Br)C(=O)O.
What is the InChIKey of 2-bromo-3-methylbut-2-enoic acid?
The InChIKey is PKWKVTRJEOMTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7BrO2/c1-3(2)4(6)5(7)8/h1-2H3,(H,7,8).
What are the key properties of 2-bromo-3-methylbut-2-enoic acid?
2-bromo-3-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 2-bromo-3-methylbut-2-enoic acid is sourced from PubChem (CID 543085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).