2-oxopropyl 2-bromo-2-phenylacetate

C11H11BrO3 — CID 102432807

IUPAC2-oxopropyl 2-bromo-2-phenylacetate
SMILESCC(=O)COC(=O)C(Br)c1ccccc1
InChIInChI=1S/C11H11BrO3/c1-8(13)7-15-11(14)10(12)9-5-3-2-4-6-9/h2-6,10H,7H2,1H3
InChIKeyVVIUIXYHPPPXQY-UHFFFAOYSA-N
MW271.11 g/mol
LogP2.25
Rot. Bonds4

About 2-oxopropyl 2-bromo-2-phenylacetate

2-oxopropyl 2-bromo-2-phenylacetate (PubChem CID 102432807) has the molecular formula C11H11BrO3 and a molecular weight of 271.11 g/mol. Its IUPAC name is 2-oxopropyl 2-bromo-2-phenylacetate.

Molecular Properties

Compound Name2-oxopropyl 2-bromo-2-phenylacetate
PubChem CID102432807
Molecular FormulaC11H11BrO3
Molecular Weight271.11 g/mol
Exact Mass269.99
IUPAC Name2-oxopropyl 2-bromo-2-phenylacetate
SMILESCC(=O)COC(=O)C(Br)c1ccccc1
InChIInChI=1S/C11H11BrO3/c1-8(13)7-15-11(14)10(12)9-5-3-2-4-6-9/h2-6,10H,7H2,1H3
InChIKeyVVIUIXYHPPPXQY-UHFFFAOYSA-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 ≤ 500271.11
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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Related Compounds

Ethyl phenylacetate
CID 7590
Isopropyl Phenylacetate
CID 62553
Propyl phenylacetate
CID 221641
Ethyl benzoylformate
CID 15349
Ethyl bromophenylacetate
CID 97780
Ethyl alpha-oxobenzenebutanoate
CID 562087
Ethanone, 2-(acetyloxy)-1-phenyl-
CID 222851
Ethyl 2,3-dibromo-3-phenylpropanoate
CID 225735
Benzeneacetic acid, alpha-bromo-, methyl ester
CID 137806
Methyl 2-(4-bromophenyl)acetate
CID 316783
Ethyl 2-(4-bromophenyl)acetate
CID 7020609
Methyl 2-oxo-3-phenylpropanoate
CID 562359

Frequently Asked Questions

What is the IUPAC name of 2-oxopropyl 2-bromo-2-phenylacetate?
The IUPAC name of 2-oxopropyl 2-bromo-2-phenylacetate (CID 102432807) is 2-oxopropyl 2-bromo-2-phenylacetate.
What is the SMILES notation for 2-oxopropyl 2-bromo-2-phenylacetate?
The canonical SMILES for 2-oxopropyl 2-bromo-2-phenylacetate is CC(=O)COC(=O)C(Br)c1ccccc1.
What is the InChIKey of 2-oxopropyl 2-bromo-2-phenylacetate?
The InChIKey is VVIUIXYHPPPXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO3/c1-8(13)7-15-11(14)10(12)9-5-3-2-4-6-9/h2-6,10H,7H2,1H3.
What are the key properties of 2-oxopropyl 2-bromo-2-phenylacetate?
2-oxopropyl 2-bromo-2-phenylacetate has a molecular weight of 271.11 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 2-oxopropyl 2-bromo-2-phenylacetate is sourced from PubChem (CID 102432807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).