2-(4-bromobenzoyl)prop-2-enyl acetate

C12H11BrO3 — CID 11482955

IUPAC2-(4-bromobenzoyl)prop-2-enyl acetate
SMILESC=C(COC(C)=O)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H11BrO3/c1-8(7-16-9(2)14)12(15)10-3-5-11(13)6-4-10/h3-6H,1,7H2,2H3
InChIKeyZTJUBZVZMSNAAT-UHFFFAOYSA-N
MW283.12 g/mol
LogP2.75
Rot. Bonds4

About 2-(4-bromobenzoyl)prop-2-enyl acetate

2-(4-bromobenzoyl)prop-2-enyl acetate (PubChem CID 11482955) has the molecular formula C12H11BrO3 and a molecular weight of 283.12 g/mol. Its IUPAC name is 2-(4-bromobenzoyl)prop-2-enyl acetate.

Molecular Properties

Compound Name2-(4-bromobenzoyl)prop-2-enyl acetate
PubChem CID11482955
Molecular FormulaC12H11BrO3
Molecular Weight283.12 g/mol
Exact Mass281.99
IUPAC Name2-(4-bromobenzoyl)prop-2-enyl acetate
SMILESC=C(COC(C)=O)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H11BrO3/c1-8(7-16-9(2)14)12(15)10-3-5-11(13)6-4-10/h3-6H,1,7H2,2H3
InChIKeyZTJUBZVZMSNAAT-UHFFFAOYSA-N
XLogP2.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.12
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromobenzoyl)prop-2-enyl acetate?
The IUPAC name of 2-(4-bromobenzoyl)prop-2-enyl acetate (CID 11482955) is 2-(4-bromobenzoyl)prop-2-enyl acetate.
What is the SMILES notation for 2-(4-bromobenzoyl)prop-2-enyl acetate?
The canonical SMILES for 2-(4-bromobenzoyl)prop-2-enyl acetate is C=C(COC(C)=O)C(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromobenzoyl)prop-2-enyl acetate?
The InChIKey is ZTJUBZVZMSNAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO3/c1-8(7-16-9(2)14)12(15)10-3-5-11(13)6-4-10/h3-6H,1,7H2,2H3.
What are the key properties of 2-(4-bromobenzoyl)prop-2-enyl acetate?
2-(4-bromobenzoyl)prop-2-enyl acetate has a molecular weight of 283.12 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromobenzoyl)prop-2-enyl acetate is sourced from PubChem (CID 11482955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).