2-[2-(1-bromoprop-2-enyl)cyclohexa-1,3-dien-1-yl]-1,4-dioxine

C13H13BrO2 — CID 57454127

IUPAC2-[2-(1-bromoprop-2-enyl)cyclohexa-1,3-dien-1-yl]-1,4-dioxine
SMILESC=CC(Br)C1=C(C2=COC=CO2)CCC=C1
InChIInChI=1S/C13H13BrO2/c1-2-12(14)10-5-3-4-6-11(10)13-9-15-7-8-16-13/h2-3,5,7-9,12H,1,4,6H2
InChIKeyGQQBLZIRSRWYKF-UHFFFAOYSA-N
MW281.15 g/mol
LogP3.94
Rot. Bonds3

About 2-[2-(1-bromoprop-2-enyl)cyclohexa-1,3-dien-1-yl]-1,4-dioxine

2-[2-(1-bromoprop-2-enyl)cyclohexa-1,3-dien-1-yl]-1,4-dioxine (PubChem CID 57454127) has the molecular formula C13H13BrO2 and a molecular weight of 281.15 g/mol. Its IUPAC name is 2-[2-(1-bromoprop-2-enyl)cyclohexa-1,3-dien-1-yl]-1,4-dioxine.

Molecular Properties

Compound Name2-[2-(1-bromoprop-2-enyl)cyclohexa-1,3-dien-1-yl]-1,4-dioxine
PubChem CID57454127
Molecular FormulaC13H13BrO2
Molecular Weight281.15 g/mol
Exact Mass280.01
IUPAC Name2-[2-(1-bromoprop-2-enyl)cyclohexa-1,3-dien-1-yl]-1,4-dioxine
SMILESC=CC(Br)C1=C(C2=COC=CO2)CCC=C1
InChIInChI=1S/C13H13BrO2/c1-2-12(14)10-5-3-4-6-11(10)13-9-15-7-8-16-13/h2-3,5,7-9,12H,1,4,6H2
InChIKeyGQQBLZIRSRWYKF-UHFFFAOYSA-N
XLogP3.94
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 53.94
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-bromoprop-2-enyl)cyclohexa-1,3-dien-1-yl]-1,4-dioxine?
The IUPAC name of 2-[2-(1-bromoprop-2-enyl)cyclohexa-1,3-dien-1-yl]-1,4-dioxine (CID 57454127) is 2-[2-(1-bromoprop-2-enyl)cyclohexa-1,3-dien-1-yl]-1,4-dioxine.
What is the SMILES notation for 2-[2-(1-bromoprop-2-enyl)cyclohexa-1,3-dien-1-yl]-1,4-dioxine?
The canonical SMILES for 2-[2-(1-bromoprop-2-enyl)cyclohexa-1,3-dien-1-yl]-1,4-dioxine is C=CC(Br)C1=C(C2=COC=CO2)CCC=C1.
What is the InChIKey of 2-[2-(1-bromoprop-2-enyl)cyclohexa-1,3-dien-1-yl]-1,4-dioxine?
The InChIKey is GQQBLZIRSRWYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO2/c1-2-12(14)10-5-3-4-6-11(10)13-9-15-7-8-16-13/h2-3,5,7-9,12H,1,4,6H2.
What are the key properties of 2-[2-(1-bromoprop-2-enyl)cyclohexa-1,3-dien-1-yl]-1,4-dioxine?
2-[2-(1-bromoprop-2-enyl)cyclohexa-1,3-dien-1-yl]-1,4-dioxine has a molecular weight of 281.15 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-bromoprop-2-enyl)cyclohexa-1,3-dien-1-yl]-1,4-dioxine is sourced from PubChem (CID 57454127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).