[(E)-4-bromobut-2-enyl] benzoate

C11H11BrO2 — CID 14236878

IUPAC[(E)-4-bromobut-2-enyl] benzoate
SMILESO=C(OC/C=C/CBr)c1ccccc1
InChIInChI=1S/C11H11BrO2/c12-8-4-5-9-14-11(13)10-6-2-1-3-7-10/h1-7H,8-9H2/b5-4+
InChIKeyTWAFNWFHFYUJCL-SNAWJCMRSA-N
MW255.11 g/mol
LogP2.79
Rot. Bonds4

About [(E)-4-bromobut-2-enyl] benzoate

[(E)-4-bromobut-2-enyl] benzoate (PubChem CID 14236878) has the molecular formula C11H11BrO2 and a molecular weight of 255.11 g/mol. Its IUPAC name is [(E)-4-bromobut-2-enyl] benzoate.

Molecular Properties

Compound Name[(E)-4-bromobut-2-enyl] benzoate
PubChem CID14236878
Molecular FormulaC11H11BrO2
Molecular Weight255.11 g/mol
Exact Mass253.99
IUPAC Name[(E)-4-bromobut-2-enyl] benzoate
SMILESO=C(OC/C=C/CBr)c1ccccc1
InChIInChI=1S/C11H11BrO2/c12-8-4-5-9-14-11(13)10-6-2-1-3-7-10/h1-7H,8-9H2/b5-4+
InChIKeyTWAFNWFHFYUJCL-SNAWJCMRSA-N
XLogP2.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.11
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(E)-but-2-enyl] benzoate
CID 5352600
[(E)-4-oxobut-2-enyl] benzoate
CID 10943265
[(2E)-4-bromopenta-2,4-dienyl] benzoate
CID 154719815
[(E)-4,4,4-trifluorobut-2-enyl] benzoate
CID 59287958
[(Z)-4-(acetyloxymethoxy)but-2-enyl] benzoate
CID 10683011
sodium;hydride;2-oxoethyl benzoate
CID 173453150
formic acid;prop-2-enyl benzoate
CID 174813743
[(E)-5-hydroxy-4-methylpent-2-enyl] benzoate
CID 101452233
[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl] benzoate
CID 15402794
[(Z)-3-phenylprop-2-enyl] 4-hydroxybenzoate
CID 97380584
bromomethyl benzoate;thiirane
CID 175312292
[(E)-4-bromo-1-fluorobut-2-enyl] benzoate
CID 15210790

Frequently Asked Questions

What is the IUPAC name of [(E)-4-bromobut-2-enyl] benzoate?
The IUPAC name of [(E)-4-bromobut-2-enyl] benzoate (CID 14236878) is [(E)-4-bromobut-2-enyl] benzoate.
What is the SMILES notation for [(E)-4-bromobut-2-enyl] benzoate?
The canonical SMILES for [(E)-4-bromobut-2-enyl] benzoate is O=C(OC/C=C/CBr)c1ccccc1.
What is the InChIKey of [(E)-4-bromobut-2-enyl] benzoate?
The InChIKey is TWAFNWFHFYUJCL-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H11BrO2/c12-8-4-5-9-14-11(13)10-6-2-1-3-7-10/h1-7H,8-9H2/b5-4+.
What are the key properties of [(E)-4-bromobut-2-enyl] benzoate?
[(E)-4-bromobut-2-enyl] benzoate has a molecular weight of 255.11 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-bromobut-2-enyl] benzoate is sourced from PubChem (CID 14236878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).