1-bromo-2-[[(E)-4-chlorobut-2-enoxy]methyl]benzene

C11H12BrClO — CID 82828251

IUPAC1-bromo-2-[[(E)-4-chlorobut-2-enoxy]methyl]benzene
SMILESClC/C=C/COCc1ccccc1Br
InChIInChI=1S/C11H12BrClO/c12-11-6-2-1-5-10(11)9-14-8-4-3-7-13/h1-6H,7-9H2/b4-3+
InChIKeyRUYNJSHFBQUHDW-ONEGZZNKSA-N
MW275.57 g/mol
LogP3.76
Rot. Bonds5

About 1-bromo-2-[[(E)-4-chlorobut-2-enoxy]methyl]benzene

1-bromo-2-[[(E)-4-chlorobut-2-enoxy]methyl]benzene (PubChem CID 82828251) has the molecular formula C11H12BrClO and a molecular weight of 275.57 g/mol. Its IUPAC name is 1-bromo-2-[[(E)-4-chlorobut-2-enoxy]methyl]benzene.

Molecular Properties

Compound Name1-bromo-2-[[(E)-4-chlorobut-2-enoxy]methyl]benzene
PubChem CID82828251
Molecular FormulaC11H12BrClO
Molecular Weight275.57 g/mol
Exact Mass273.98
IUPAC Name1-bromo-2-[[(E)-4-chlorobut-2-enoxy]methyl]benzene
SMILESClC/C=C/COCc1ccccc1Br
InChIInChI=1S/C11H12BrClO/c12-11-6-2-1-5-10(11)9-14-8-4-3-7-13/h1-6H,7-9H2/b4-3+
InChIKeyRUYNJSHFBQUHDW-ONEGZZNKSA-N
XLogP3.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.57
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-2-(4-chlorobut-2-enoxymethyl)benzene
CID 77051437
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CID 67392887
1-[(2-bromophenyl)methoxy]-3-chloropropan-2-one
CID 170561733
1-bromo-2-[2-(2-methoxyethoxy)ethoxymethyl]benzene
CID 15050628
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6-[(2-bromophenyl)methoxy]hexane-1-sulfonyl chloride
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1-bromo-2-[2-(2-bromophenoxy)ethoxymethyl]benzene
CID 171578951
1-bromo-2-[2-(4-bromophenoxy)ethoxymethyl]benzene
CID 82831956
3-[(2-bromophenyl)methoxymethyl]azetidine
CID 115070714
2-[(2-bromophenyl)methoxymethyl]prop-2-ene-1-thiol
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CID 175527496

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[[(E)-4-chlorobut-2-enoxy]methyl]benzene?
The IUPAC name of 1-bromo-2-[[(E)-4-chlorobut-2-enoxy]methyl]benzene (CID 82828251) is 1-bromo-2-[[(E)-4-chlorobut-2-enoxy]methyl]benzene.
What is the SMILES notation for 1-bromo-2-[[(E)-4-chlorobut-2-enoxy]methyl]benzene?
The canonical SMILES for 1-bromo-2-[[(E)-4-chlorobut-2-enoxy]methyl]benzene is ClC/C=C/COCc1ccccc1Br.
What is the InChIKey of 1-bromo-2-[[(E)-4-chlorobut-2-enoxy]methyl]benzene?
The InChIKey is RUYNJSHFBQUHDW-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H12BrClO/c12-11-6-2-1-5-10(11)9-14-8-4-3-7-13/h1-6H,7-9H2/b4-3+.
What are the key properties of 1-bromo-2-[[(E)-4-chlorobut-2-enoxy]methyl]benzene?
1-bromo-2-[[(E)-4-chlorobut-2-enoxy]methyl]benzene has a molecular weight of 275.57 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[[(E)-4-chlorobut-2-enoxy]methyl]benzene is sourced from PubChem (CID 82828251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).