but-3-enoyl 4-bromobenzoate

C11H9BrO3 — CID 102305115

IUPACbut-3-enoyl 4-bromobenzoate
SMILESC=CCC(=O)OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C11H9BrO3/c1-2-3-10(13)15-11(14)8-4-6-9(12)7-5-8/h2,4-7H,1,3H2
InChIKeyUVGLZMWJRFKYDD-UHFFFAOYSA-N
MW269.09 g/mol
LogP2.71
Rot. Bonds3

About but-3-enoyl 4-bromobenzoate

but-3-enoyl 4-bromobenzoate (PubChem CID 102305115) has the molecular formula C11H9BrO3 and a molecular weight of 269.09 g/mol. Its IUPAC name is but-3-enoyl 4-bromobenzoate.

Molecular Properties

Compound Namebut-3-enoyl 4-bromobenzoate
PubChem CID102305115
Molecular FormulaC11H9BrO3
Molecular Weight269.09 g/mol
Exact Mass267.97
IUPAC Namebut-3-enoyl 4-bromobenzoate
SMILESC=CCC(=O)OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C11H9BrO3/c1-2-3-10(13)15-11(14)8-4-6-9(12)7-5-8/h2,4-7H,1,3H2
InChIKeyUVGLZMWJRFKYDD-UHFFFAOYSA-N
XLogP2.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.09
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-3-enoyl 4-bromobenzoate?
The IUPAC name of but-3-enoyl 4-bromobenzoate (CID 102305115) is but-3-enoyl 4-bromobenzoate.
What is the SMILES notation for but-3-enoyl 4-bromobenzoate?
The canonical SMILES for but-3-enoyl 4-bromobenzoate is C=CCC(=O)OC(=O)c1ccc(Br)cc1.
What is the InChIKey of but-3-enoyl 4-bromobenzoate?
The InChIKey is UVGLZMWJRFKYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrO3/c1-2-3-10(13)15-11(14)8-4-6-9(12)7-5-8/h2,4-7H,1,3H2.
What are the key properties of but-3-enoyl 4-bromobenzoate?
but-3-enoyl 4-bromobenzoate has a molecular weight of 269.09 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enoyl 4-bromobenzoate is sourced from PubChem (CID 102305115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).