1-hydroxybut-2-enyl 2-bromoacetate

C6H9BrO3 — CID 173131800

IUPAC1-hydroxybut-2-enyl 2-bromoacetate
SMILESCC=CC(O)OC(=O)CBr
InChIInChI=1S/C6H9BrO3/c1-2-3-5(8)10-6(9)4-7/h2-3,5,8H,4H2,1H3
InChIKeyKWSIHGLPKKPYDX-UHFFFAOYSA-N
MW209.04 g/mol
LogP0.82
Rot. Bonds3

About 1-hydroxybut-2-enyl 2-bromoacetate

1-hydroxybut-2-enyl 2-bromoacetate (PubChem CID 173131800) has the molecular formula C6H9BrO3 and a molecular weight of 209.04 g/mol. Its IUPAC name is 1-hydroxybut-2-enyl 2-bromoacetate.

Molecular Properties

Compound Name1-hydroxybut-2-enyl 2-bromoacetate
PubChem CID173131800
Molecular FormulaC6H9BrO3
Molecular Weight209.04 g/mol
Exact Mass207.97
IUPAC Name1-hydroxybut-2-enyl 2-bromoacetate
SMILESCC=CC(O)OC(=O)CBr
InChIInChI=1S/C6H9BrO3/c1-2-3-5(8)10-6(9)4-7/h2-3,5,8H,4H2,1H3
InChIKeyKWSIHGLPKKPYDX-UHFFFAOYSA-N
XLogP0.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.04
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-hydroxyethyl 2-bromoacetate
CID 139604093
[(2S)-4-methylpentan-2-yl] 2-bromoacetate
CID 56607260
[(E,2S)-pent-3-en-2-yl] (E,3S)-3-methylhex-4-enoate
CID 10976411
methyl 2-bromoacetate
CID 10487067
[(Z)-1-acetyloxybut-2-enyl] acetate
CID 5363431
propan-2-yl (3S)-4-bromo-3-hydroxybutanoate
CID 141383142
3-(1-hydroxybut-2-enoxy)propane-1,2-diol
CID 91071629
pentadecan-2-yl 2-bromoacetate
CID 536336
(3R)-3-hydroxyhex-4-enoic acid
CID 54147030
propan-2-yl (Z,2S,3S)-2-hydroxy-3-methylhex-4-enoate
CID 23256461
3-(2-bromoacetyl)oxy-2,2-difluoropentanoic acid
CID 162771729
pentadecan-3-yl 2-bromoacetate
CID 536337

Frequently Asked Questions

What is the IUPAC name of 1-hydroxybut-2-enyl 2-bromoacetate?
The IUPAC name of 1-hydroxybut-2-enyl 2-bromoacetate (CID 173131800) is 1-hydroxybut-2-enyl 2-bromoacetate.
What is the SMILES notation for 1-hydroxybut-2-enyl 2-bromoacetate?
The canonical SMILES for 1-hydroxybut-2-enyl 2-bromoacetate is CC=CC(O)OC(=O)CBr.
What is the InChIKey of 1-hydroxybut-2-enyl 2-bromoacetate?
The InChIKey is KWSIHGLPKKPYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrO3/c1-2-3-5(8)10-6(9)4-7/h2-3,5,8H,4H2,1H3.
What are the key properties of 1-hydroxybut-2-enyl 2-bromoacetate?
1-hydroxybut-2-enyl 2-bromoacetate has a molecular weight of 209.04 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxybut-2-enyl 2-bromoacetate is sourced from PubChem (CID 173131800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).