(3-bromo-2-hydroxypropyl) prop-2-enoate

C6H9BrO3 — CID 54425888

IUPAC(3-bromo-2-hydroxypropyl) prop-2-enoate
SMILESC=CC(=O)OCC(O)CBr
InChIInChI=1S/C6H9BrO3/c1-2-6(9)10-4-5(8)3-7/h2,5,8H,1,3-4H2
InChIKeyWEARGLFALWFKBA-UHFFFAOYSA-N
MW209.04 g/mol
LogP0.47
Rot. Bonds4

About (3-bromo-2-hydroxypropyl) prop-2-enoate

(3-bromo-2-hydroxypropyl) prop-2-enoate (PubChem CID 54425888) has the molecular formula C6H9BrO3 and a molecular weight of 209.04 g/mol. Its IUPAC name is (3-bromo-2-hydroxypropyl) prop-2-enoate.

Molecular Properties

Compound Name(3-bromo-2-hydroxypropyl) prop-2-enoate
PubChem CID54425888
Molecular FormulaC6H9BrO3
Molecular Weight209.04 g/mol
Exact Mass207.97
IUPAC Name(3-bromo-2-hydroxypropyl) prop-2-enoate
SMILESC=CC(=O)OCC(O)CBr
InChIInChI=1S/C6H9BrO3/c1-2-6(9)10-4-5(8)3-7/h2,5,8H,1,3-4H2
InChIKeyWEARGLFALWFKBA-UHFFFAOYSA-N
XLogP0.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.04
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-hydroxybutyl] prop-2-enoate
CID 141242121
[2-hydroxy-3-[2-hydroxy-3-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]propyl] prop-2-enoate;methane
CID 158073431
(2-hydroxy-3-sulfanylpropyl) prop-2-enoate
CID 90160037
2,3-dibromopropyl prop-2-enoate
CID 29728
(3-buta-1,3-dien-2-yloxy-2-hydroxypropyl) prop-2-enoate
CID 176752228
[3-[bis(prop-2-enyl)amino]-2-hydroxypropyl] prop-2-enoate
CID 59721634
(Z)-4-(2-hydroxy-3-prop-2-enoyloxypropoxy)-4-oxobut-2-enoic acid
CID 90382332
(4,4-difluoro-2,6-dihydroxy-7-prop-2-enoyloxyheptyl) prop-2-enoate
CID 155788262
(4-hydroxy-5-prop-2-enoyloxypentyl) prop-2-enoate
CID 19429008
[3-(diethylamino)-2-hydroxypropyl] prop-2-enoate;hydroiodide
CID 173034906
(2-hydroxy-2-sulfanylethyl) prop-2-enoate
CID 150473785
2-hydroxy-3-prop-2-enoyloxypropanoic acid
CID 118523879

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-hydroxypropyl) prop-2-enoate?
The IUPAC name of (3-bromo-2-hydroxypropyl) prop-2-enoate (CID 54425888) is (3-bromo-2-hydroxypropyl) prop-2-enoate.
What is the SMILES notation for (3-bromo-2-hydroxypropyl) prop-2-enoate?
The canonical SMILES for (3-bromo-2-hydroxypropyl) prop-2-enoate is C=CC(=O)OCC(O)CBr.
What is the InChIKey of (3-bromo-2-hydroxypropyl) prop-2-enoate?
The InChIKey is WEARGLFALWFKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrO3/c1-2-6(9)10-4-5(8)3-7/h2,5,8H,1,3-4H2.
What are the key properties of (3-bromo-2-hydroxypropyl) prop-2-enoate?
(3-bromo-2-hydroxypropyl) prop-2-enoate has a molecular weight of 209.04 g/mol, XLogP of 0.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-hydroxypropyl) prop-2-enoate is sourced from PubChem (CID 54425888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).