(E)-5-bromopent-2-enoic acid

C5H7BrO2 — CID 19912723

IUPAC(E)-5-bromopent-2-enoic acid
SMILESO=C(O)/C=C/CCBr
InChIInChI=1S/C5H7BrO2/c6-4-2-1-3-5(7)8/h1,3H,2,4H2,(H,7,8)/b3-1+
InChIKeyPSBDKRSOAXERRR-HNQUOIGGSA-N
MW179.01 g/mol
LogP1.41
Rot. Bonds3

About (E)-5-bromopent-2-enoic acid

(E)-5-bromopent-2-enoic acid (PubChem CID 19912723) has the molecular formula C5H7BrO2 and a molecular weight of 179.01 g/mol. Its IUPAC name is (E)-5-bromopent-2-enoic acid.

Molecular Properties

Compound Name(E)-5-bromopent-2-enoic acid
PubChem CID19912723
Molecular FormulaC5H7BrO2
Molecular Weight179.01 g/mol
Exact Mass177.96
IUPAC Name(E)-5-bromopent-2-enoic acid
SMILESO=C(O)/C=C/CCBr
InChIInChI=1S/C5H7BrO2/c6-4-2-1-3-5(7)8/h1,3H,2,4H2,(H,7,8)/b3-1+
InChIKeyPSBDKRSOAXERRR-HNQUOIGGSA-N
XLogP1.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.01
LogP ≤ 51.41
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)-5-bromopent-2-enoic acid?
The IUPAC name of (E)-5-bromopent-2-enoic acid (CID 19912723) is (E)-5-bromopent-2-enoic acid.
What is the SMILES notation for (E)-5-bromopent-2-enoic acid?
The canonical SMILES for (E)-5-bromopent-2-enoic acid is O=C(O)/C=C/CCBr.
What is the InChIKey of (E)-5-bromopent-2-enoic acid?
The InChIKey is PSBDKRSOAXERRR-HNQUOIGGSA-N. The full InChI is InChI=1S/C5H7BrO2/c6-4-2-1-3-5(7)8/h1,3H,2,4H2,(H,7,8)/b3-1+.
What are the key properties of (E)-5-bromopent-2-enoic acid?
(E)-5-bromopent-2-enoic acid has a molecular weight of 179.01 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-bromopent-2-enoic acid is sourced from PubChem (CID 19912723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).