1-[(E)-4-bromobut-2-en-2-yl]-2-methoxybenzene

C11H13BrO — CID 121221128

IUPAC1-[(E)-4-bromobut-2-en-2-yl]-2-methoxybenzene
SMILESCOc1ccccc1/C(C)=C/CBr
InChIInChI=1S/C11H13BrO/c1-9(7-8-12)10-5-3-4-6-11(10)13-2/h3-7H,8H2,1-2H3/b9-7+
InChIKeyDBFOUZCYQXIZDH-VQHVLOKHSA-N
MW241.13 g/mol
LogP3.49
Rot. Bonds3

About 1-[(E)-4-bromobut-2-en-2-yl]-2-methoxybenzene

1-[(E)-4-bromobut-2-en-2-yl]-2-methoxybenzene (PubChem CID 121221128) has the molecular formula C11H13BrO and a molecular weight of 241.13 g/mol. Its IUPAC name is 1-[(E)-4-bromobut-2-en-2-yl]-2-methoxybenzene.

Molecular Properties

Compound Name1-[(E)-4-bromobut-2-en-2-yl]-2-methoxybenzene
PubChem CID121221128
Molecular FormulaC11H13BrO
Molecular Weight241.13 g/mol
Exact Mass240.01
IUPAC Name1-[(E)-4-bromobut-2-en-2-yl]-2-methoxybenzene
SMILESCOc1ccccc1/C(C)=C/CBr
InChIInChI=1S/C11H13BrO/c1-9(7-8-12)10-5-3-4-6-11(10)13-2/h3-7H,8H2,1-2H3/b9-7+
InChIKeyDBFOUZCYQXIZDH-VQHVLOKHSA-N
XLogP3.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.13
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-bromobut-2-en-2-yl]-2-methoxybenzene?
The IUPAC name of 1-[(E)-4-bromobut-2-en-2-yl]-2-methoxybenzene (CID 121221128) is 1-[(E)-4-bromobut-2-en-2-yl]-2-methoxybenzene.
What is the SMILES notation for 1-[(E)-4-bromobut-2-en-2-yl]-2-methoxybenzene?
The canonical SMILES for 1-[(E)-4-bromobut-2-en-2-yl]-2-methoxybenzene is COc1ccccc1/C(C)=C/CBr.
What is the InChIKey of 1-[(E)-4-bromobut-2-en-2-yl]-2-methoxybenzene?
The InChIKey is DBFOUZCYQXIZDH-VQHVLOKHSA-N. The full InChI is InChI=1S/C11H13BrO/c1-9(7-8-12)10-5-3-4-6-11(10)13-2/h3-7H,8H2,1-2H3/b9-7+.
What are the key properties of 1-[(E)-4-bromobut-2-en-2-yl]-2-methoxybenzene?
1-[(E)-4-bromobut-2-en-2-yl]-2-methoxybenzene has a molecular weight of 241.13 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-bromobut-2-en-2-yl]-2-methoxybenzene is sourced from PubChem (CID 121221128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).