[(2S)-1-bromo-1-oxopropan-2-yl] acetate

C5H7BrO3 — CID 18637837

IUPAC[(2S)-1-bromo-1-oxopropan-2-yl] acetate
SMILESCC(=O)O[C@@H](C)C(=O)Br
InChIInChI=1S/C5H7BrO3/c1-3(5(6)8)9-4(2)7/h3H,1-2H3/t3-/m0/s1
InChIKeyXBIPBFKJRGMPSB-VKHMYHEASA-N
MW195.01 g/mol
LogP0.86
Rot. Bonds2

About [(2S)-1-bromo-1-oxopropan-2-yl] acetate

[(2S)-1-bromo-1-oxopropan-2-yl] acetate (PubChem CID 18637837) has the molecular formula C5H7BrO3 and a molecular weight of 195.01 g/mol. Its IUPAC name is [(2S)-1-bromo-1-oxopropan-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-1-bromo-1-oxopropan-2-yl] acetate
PubChem CID18637837
Molecular FormulaC5H7BrO3
Molecular Weight195.01 g/mol
Exact Mass193.96
IUPAC Name[(2S)-1-bromo-1-oxopropan-2-yl] acetate
SMILESCC(=O)O[C@@H](C)C(=O)Br
InChIInChI=1S/C5H7BrO3/c1-3(5(6)8)9-4(2)7/h3H,1-2H3/t3-/m0/s1
InChIKeyXBIPBFKJRGMPSB-VKHMYHEASA-N
XLogP0.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.01
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-bromo-1-oxopropan-2-yl] acetate?
The IUPAC name of [(2S)-1-bromo-1-oxopropan-2-yl] acetate (CID 18637837) is [(2S)-1-bromo-1-oxopropan-2-yl] acetate.
What is the SMILES notation for [(2S)-1-bromo-1-oxopropan-2-yl] acetate?
The canonical SMILES for [(2S)-1-bromo-1-oxopropan-2-yl] acetate is CC(=O)O[C@@H](C)C(=O)Br.
What is the InChIKey of [(2S)-1-bromo-1-oxopropan-2-yl] acetate?
The InChIKey is XBIPBFKJRGMPSB-VKHMYHEASA-N. The full InChI is InChI=1S/C5H7BrO3/c1-3(5(6)8)9-4(2)7/h3H,1-2H3/t3-/m0/s1.
What are the key properties of [(2S)-1-bromo-1-oxopropan-2-yl] acetate?
[(2S)-1-bromo-1-oxopropan-2-yl] acetate has a molecular weight of 195.01 g/mol, XLogP of 0.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-bromo-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 18637837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).