(3-bromo-2-oxo-1-phenylpropyl) acetate

C11H11BrO3 — CID 131874440

IUPAC(3-bromo-2-oxo-1-phenylpropyl) acetate
SMILESCC(=[18O])OC(C(=O)CBr)c1ccccc1
InChIInChI=1S/C11H11BrO3/c1-8(13)15-11(10(14)7-12)9-5-3-2-4-6-9/h2-6,11H,7H2,1H3/i13+2
InChIKeyNRBPIXYZOUHEFX-ALWQSETLSA-N
MW273.11 g/mol
LogP2.25
Rot. Bonds4

About (3-bromo-2-oxo-1-phenylpropyl) acetate

(3-bromo-2-oxo-1-phenylpropyl) acetate (PubChem CID 131874440) has the molecular formula C11H11BrO3 and a molecular weight of 273.11 g/mol. Its IUPAC name is (3-bromo-2-oxo-1-phenylpropyl) acetate.

Molecular Properties

Compound Name(3-bromo-2-oxo-1-phenylpropyl) acetate
PubChem CID131874440
Molecular FormulaC11H11BrO3
Molecular Weight273.11 g/mol
Exact Mass271.99
IUPAC Name(3-bromo-2-oxo-1-phenylpropyl) acetate
SMILESCC(=[18O])OC(C(=O)CBr)c1ccccc1
InChIInChI=1S/C11H11BrO3/c1-8(13)15-11(10(14)7-12)9-5-3-2-4-6-9/h2-6,11H,7H2,1H3/i13+2
InChIKeyNRBPIXYZOUHEFX-ALWQSETLSA-N
XLogP2.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.11
LogP ≤ 52.25
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 (3-bromo-2-oxo-1-phenylpropyl) acetate?
The IUPAC name of (3-bromo-2-oxo-1-phenylpropyl) acetate (CID 131874440) is (3-bromo-2-oxo-1-phenylpropyl) acetate.
What is the SMILES notation for (3-bromo-2-oxo-1-phenylpropyl) acetate?
The canonical SMILES for (3-bromo-2-oxo-1-phenylpropyl) acetate is CC(=[18O])OC(C(=O)CBr)c1ccccc1.
What is the InChIKey of (3-bromo-2-oxo-1-phenylpropyl) acetate?
The InChIKey is NRBPIXYZOUHEFX-ALWQSETLSA-N. The full InChI is InChI=1S/C11H11BrO3/c1-8(13)15-11(10(14)7-12)9-5-3-2-4-6-9/h2-6,11H,7H2,1H3/i13+2.
What are the key properties of (3-bromo-2-oxo-1-phenylpropyl) acetate?
(3-bromo-2-oxo-1-phenylpropyl) acetate has a molecular weight of 273.11 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-oxo-1-phenylpropyl) acetate is sourced from PubChem (CID 131874440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).