(E)-4-bromobut-2-enoic acid

C4H5BrO2 — CID 6436411

IUPAC(E)-4-bromobut-2-enoic acid
SMILESO=C(O)/C=C/CBr
InChIInChI=1S/C4H5BrO2/c5-3-1-2-4(6)7/h1-2H,3H2,(H,6,7)/b2-1+
InChIKeyDOTGZROJTAUYFQ-OWOJBTEDSA-N
MW164.99 g/mol
LogP1.02
Rot. Bonds2

About (E)-4-bromobut-2-enoic acid

(E)-4-bromobut-2-enoic acid (PubChem CID 6436411) has the molecular formula C4H5BrO2 and a molecular weight of 164.99 g/mol. Its IUPAC name is (E)-4-bromobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-bromobut-2-enoic acid
PubChem CID6436411
Molecular FormulaC4H5BrO2
Molecular Weight164.99 g/mol
Exact Mass163.95
IUPAC Name(E)-4-bromobut-2-enoic acid
SMILESO=C(O)/C=C/CBr
InChIInChI=1S/C4H5BrO2/c5-3-1-2-4(6)7/h1-2H,3H2,(H,6,7)/b2-1+
InChIKeyDOTGZROJTAUYFQ-OWOJBTEDSA-N
XLogP1.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.99
LogP ≤ 51.02
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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Frequently Asked Questions

What is the IUPAC name of (E)-4-bromobut-2-enoic acid?
The IUPAC name of (E)-4-bromobut-2-enoic acid (CID 6436411) is (E)-4-bromobut-2-enoic acid.
What is the SMILES notation for (E)-4-bromobut-2-enoic acid?
The canonical SMILES for (E)-4-bromobut-2-enoic acid is O=C(O)/C=C/CBr.
What is the InChIKey of (E)-4-bromobut-2-enoic acid?
The InChIKey is DOTGZROJTAUYFQ-OWOJBTEDSA-N. The full InChI is InChI=1S/C4H5BrO2/c5-3-1-2-4(6)7/h1-2H,3H2,(H,6,7)/b2-1+.
What are the key properties of (E)-4-bromobut-2-enoic acid?
(E)-4-bromobut-2-enoic acid has a molecular weight of 164.99 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-bromobut-2-enoic acid is sourced from PubChem (CID 6436411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).