but-2-enoyl 3-bromobenzoate

C11H9BrO3 — CID 91080550

IUPACbut-2-enoyl 3-bromobenzoate
SMILESCC=CC(=O)OC(=O)c1cccc(Br)c1
InChIInChI=1S/C11H9BrO3/c1-2-4-10(13)15-11(14)8-5-3-6-9(12)7-8/h2-7H,1H3
InChIKeyAUWWYDBHXBEWOH-UHFFFAOYSA-N
MW269.09 g/mol
LogP2.71
Rot. Bonds2

About but-2-enoyl 3-bromobenzoate

but-2-enoyl 3-bromobenzoate (PubChem CID 91080550) has the molecular formula C11H9BrO3 and a molecular weight of 269.09 g/mol. Its IUPAC name is but-2-enoyl 3-bromobenzoate.

Molecular Properties

Compound Namebut-2-enoyl 3-bromobenzoate
PubChem CID91080550
Molecular FormulaC11H9BrO3
Molecular Weight269.09 g/mol
Exact Mass267.97
IUPAC Namebut-2-enoyl 3-bromobenzoate
SMILESCC=CC(=O)OC(=O)c1cccc(Br)c1
InChIInChI=1S/C11H9BrO3/c1-2-4-10(13)15-11(14)8-5-3-6-9(12)7-8/h2-7H,1H3
InChIKeyAUWWYDBHXBEWOH-UHFFFAOYSA-N
XLogP2.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(E)-but-2-enoyl] benzoate
CID 87397529
ethenyl acetate;ethenyl 3-bromobenzoate
CID 162047288
1-(3-bromophenyl)propan-1-one;ethane
CID 145351715
3-bromobenzoic acid;ethane
CID 143530590
(3-methylbenzoyl) 5-bromo-2-hydroxybenzoate
CID 88725286
5-(3-bromobenzoyl)oxypentyl 3-bromobenzoate
CID 91694636
1-(3-bromophenyl)-3-ethoxyprop-2-en-1-one
CID 76951500
[(Z)-[amino(phenyl)methylidene]amino] 3-bromobenzoate
CID 5332729
(2,6-dimethoxyphenyl) 3-bromobenzoate
CID 2552301
(2-methylphenyl) 3-bromobenzoate
CID 530789
(4-bromo-2-formylphenyl) 3-bromobenzoate
CID 4766842
(4-methoxycarbonylphenyl) 3-bromobenzoate
CID 2678010

Frequently Asked Questions

What is the IUPAC name of but-2-enoyl 3-bromobenzoate?
The IUPAC name of but-2-enoyl 3-bromobenzoate (CID 91080550) is but-2-enoyl 3-bromobenzoate.
What is the SMILES notation for but-2-enoyl 3-bromobenzoate?
The canonical SMILES for but-2-enoyl 3-bromobenzoate is CC=CC(=O)OC(=O)c1cccc(Br)c1.
What is the InChIKey of but-2-enoyl 3-bromobenzoate?
The InChIKey is AUWWYDBHXBEWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrO3/c1-2-4-10(13)15-11(14)8-5-3-6-9(12)7-8/h2-7H,1H3.
What are the key properties of but-2-enoyl 3-bromobenzoate?
but-2-enoyl 3-bromobenzoate has a molecular weight of 269.09 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enoyl 3-bromobenzoate is sourced from PubChem (CID 91080550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).