(2-bromo-3-oxobutyl) acetate

C6H9BrO3 — CID 71378394

IUPAC(2-bromo-3-oxobutyl) acetate
SMILESCC(=O)OCC(Br)C(C)=O
InChIInChI=1S/C6H9BrO3/c1-4(8)6(7)3-10-5(2)9/h6H,3H2,1-2H3
InChIKeyAZSCKBODRKBTOA-UHFFFAOYSA-N
MW209.04 g/mol
LogP0.90
Rot. Bonds3

About (2-bromo-3-oxobutyl) acetate

(2-bromo-3-oxobutyl) acetate (PubChem CID 71378394) has the molecular formula C6H9BrO3 and a molecular weight of 209.04 g/mol. Its IUPAC name is (2-bromo-3-oxobutyl) acetate.

Molecular Properties

Compound Name(2-bromo-3-oxobutyl) acetate
PubChem CID71378394
Molecular FormulaC6H9BrO3
Molecular Weight209.04 g/mol
Exact Mass207.97
IUPAC Name(2-bromo-3-oxobutyl) acetate
SMILESCC(=O)OCC(Br)C(C)=O
InChIInChI=1S/C6H9BrO3/c1-4(8)6(7)3-10-5(2)9/h6H,3H2,1-2H3
InChIKeyAZSCKBODRKBTOA-UHFFFAOYSA-N
XLogP0.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.04
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-bromo-3-oxobutyl) acetate?
The IUPAC name of (2-bromo-3-oxobutyl) acetate (CID 71378394) is (2-bromo-3-oxobutyl) acetate.
What is the SMILES notation for (2-bromo-3-oxobutyl) acetate?
The canonical SMILES for (2-bromo-3-oxobutyl) acetate is CC(=O)OCC(Br)C(C)=O.
What is the InChIKey of (2-bromo-3-oxobutyl) acetate?
The InChIKey is AZSCKBODRKBTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrO3/c1-4(8)6(7)3-10-5(2)9/h6H,3H2,1-2H3.
What are the key properties of (2-bromo-3-oxobutyl) acetate?
(2-bromo-3-oxobutyl) acetate has a molecular weight of 209.04 g/mol, XLogP of 0.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3-oxobutyl) acetate is sourced from PubChem (CID 71378394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).