(1-oxo-1-phenylpropan-2-yl) 2-bromoacetate

C11H11BrO3 — CID 121218288

IUPAC(1-oxo-1-phenylpropan-2-yl) 2-bromoacetate
SMILESCC(OC(=O)CBr)C(=O)c1ccccc1
InChIInChI=1S/C11H11BrO3/c1-8(15-10(13)7-12)11(14)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3
InChIKeyLEDDWOXDLDWUPN-UHFFFAOYSA-N
MW271.11 g/mol
LogP2.20
Rot. Bonds4

About (1-oxo-1-phenylpropan-2-yl) 2-bromoacetate

(1-oxo-1-phenylpropan-2-yl) 2-bromoacetate (PubChem CID 121218288) has the molecular formula C11H11BrO3 and a molecular weight of 271.11 g/mol. Its IUPAC name is (1-oxo-1-phenylpropan-2-yl) 2-bromoacetate.

Molecular Properties

Compound Name(1-oxo-1-phenylpropan-2-yl) 2-bromoacetate
PubChem CID121218288
Molecular FormulaC11H11BrO3
Molecular Weight271.11 g/mol
Exact Mass269.99
IUPAC Name(1-oxo-1-phenylpropan-2-yl) 2-bromoacetate
SMILESCC(OC(=O)CBr)C(=O)c1ccccc1
InChIInChI=1S/C11H11BrO3/c1-8(15-10(13)7-12)11(14)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3
InChIKeyLEDDWOXDLDWUPN-UHFFFAOYSA-N
XLogP2.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.11
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromoethoxy)-1-phenylpropan-1-one
CID 54435812
[(2S)-1-oxo-1-phenylpropan-2-yl] 2-(2-ethoxyphenoxy)acetate
CID 7729259
[(2R)-1-oxo-1-phenylpropan-2-yl] 2-oxo-2-phenylacetate
CID 139185945
(1-oxo-1-phenylpropan-2-yl) 3-(4-ethoxyphenoxy)propanoate
CID 55317467
[(2R)-1-oxo-1-phenylpropan-2-yl] 4-(4-bromoanilino)-4-oxobutanoate
CID 2175918
(1-oxo-1-phenylpropan-2-yl) 3-(4-methoxyphenoxy)propanoate
CID 55316588
(1-oxo-1-phenylpropan-2-yl) 2-(4-ethylphenoxy)acetate
CID 55316789
(1-oxo-1-phenylpropan-2-yl) 3-(furan-2-yl)propanoate
CID 55322975
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-benzamidoacetate
CID 7783210
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-benzamidoacetate
CID 7889617
[(2S)-1-oxo-1-phenylpropan-2-yl] 2-(1H-indol-3-yl)acetate
CID 40616153
(1-oxo-1-phenylpropan-2-yl) 2-(4-propanoylphenoxy)acetate
CID 55318248

Frequently Asked Questions

What is the IUPAC name of (1-oxo-1-phenylpropan-2-yl) 2-bromoacetate?
The IUPAC name of (1-oxo-1-phenylpropan-2-yl) 2-bromoacetate (CID 121218288) is (1-oxo-1-phenylpropan-2-yl) 2-bromoacetate.
What is the SMILES notation for (1-oxo-1-phenylpropan-2-yl) 2-bromoacetate?
The canonical SMILES for (1-oxo-1-phenylpropan-2-yl) 2-bromoacetate is CC(OC(=O)CBr)C(=O)c1ccccc1.
What is the InChIKey of (1-oxo-1-phenylpropan-2-yl) 2-bromoacetate?
The InChIKey is LEDDWOXDLDWUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO3/c1-8(15-10(13)7-12)11(14)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3.
What are the key properties of (1-oxo-1-phenylpropan-2-yl) 2-bromoacetate?
(1-oxo-1-phenylpropan-2-yl) 2-bromoacetate has a molecular weight of 271.11 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1-phenylpropan-2-yl) 2-bromoacetate is sourced from PubChem (CID 121218288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).