(E)-3-bromoprop-2-enoic acid

C3H3BrO2 — CID 638125

IUPAC(E)-3-bromoprop-2-enoic acid
SMILESO=C(O)/C=C/Br
InChIInChI=1S/C3H3BrO2/c4-2-1-3(5)6/h1-2H,(H,5,6)/b2-1+
InChIKeyPOAWTYXNXPEWCO-OWOJBTEDSA-N
MW150.96 g/mol
LogP0.98
Rot. Bonds1

About (E)-3-bromoprop-2-enoic acid

(E)-3-bromoprop-2-enoic acid (PubChem CID 638125) has the molecular formula C3H3BrO2 and a molecular weight of 150.96 g/mol. Its IUPAC name is (E)-3-bromoprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-bromoprop-2-enoic acid
PubChem CID638125
Molecular FormulaC3H3BrO2
Molecular Weight150.96 g/mol
Exact Mass149.93
IUPAC Name(E)-3-bromoprop-2-enoic acid
SMILESO=C(O)/C=C/Br
InChIInChI=1S/C3H3BrO2/c4-2-1-3(5)6/h1-2H,(H,5,6)/b2-1+
InChIKeyPOAWTYXNXPEWCO-OWOJBTEDSA-N
XLogP0.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.96
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E)-3-bromoprop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 87073039
CID 87073039
CID 76552400
CID 76552400
1,5-dibromopenta-1,4-dien-3-one
CID 54232728
(E)-but-2-enedioic acid;formic acid
CID 87892293
(Z)-but-2-enedioic acid;hydrate
CID 86620054
(Z)-but-2-enedioic acid;copper(1+)
CID 139263227
(E)-but-2-enedioic acid;iron
CID 5478817
(Z)-but-2-enedioic acid;manganese
CID 87121555
(Z)-but-2-enedioic acid;nickel
CID 24883656
tris(but-2-enedioic acid);hydrate
CID 173409563
but-2-enedioic acid;dihydrate
CID 76541248
azane;bis((E)-but-2-enedioic acid)
CID 87996706

Frequently Asked Questions

What is the IUPAC name of (E)-3-bromoprop-2-enoic acid?
The IUPAC name of (E)-3-bromoprop-2-enoic acid (CID 638125) is (E)-3-bromoprop-2-enoic acid.
What is the SMILES notation for (E)-3-bromoprop-2-enoic acid?
The canonical SMILES for (E)-3-bromoprop-2-enoic acid is O=C(O)/C=C/Br.
What is the InChIKey of (E)-3-bromoprop-2-enoic acid?
The InChIKey is POAWTYXNXPEWCO-OWOJBTEDSA-N. The full InChI is InChI=1S/C3H3BrO2/c4-2-1-3(5)6/h1-2H,(H,5,6)/b2-1+.
What are the key properties of (E)-3-bromoprop-2-enoic acid?
(E)-3-bromoprop-2-enoic acid has a molecular weight of 150.96 g/mol, XLogP of 0.98, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-bromoprop-2-enoic acid is sourced from PubChem (CID 638125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).