6-(bromomethyl)-4H-1,3-dioxine

C5H7BrO2 — CID 11159643

IUPAC6-(bromomethyl)-4H-1,3-dioxine
SMILESBrCC1=CCOCO1
InChIInChI=1S/C5H7BrO2/c6-3-5-1-2-7-4-8-5/h1H,2-4H2
InChIKeyGMTMYCKQBJFNLA-UHFFFAOYSA-N
MW179.01 g/mol
LogP1.27
Rot. Bonds1

About 6-(bromomethyl)-4H-1,3-dioxine

6-(bromomethyl)-4H-1,3-dioxine (PubChem CID 11159643) has the molecular formula C5H7BrO2 and a molecular weight of 179.01 g/mol. Its IUPAC name is 6-(bromomethyl)-4H-1,3-dioxine.

Molecular Properties

Compound Name6-(bromomethyl)-4H-1,3-dioxine
PubChem CID11159643
Molecular FormulaC5H7BrO2
Molecular Weight179.01 g/mol
Exact Mass177.96
IUPAC Name6-(bromomethyl)-4H-1,3-dioxine
SMILESBrCC1=CCOCO1
InChIInChI=1S/C5H7BrO2/c6-3-5-1-2-7-4-8-5/h1H,2-4H2
InChIKeyGMTMYCKQBJFNLA-UHFFFAOYSA-N
XLogP1.27
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.01
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(bromomethyl)-4H-1,3-dioxine?
The IUPAC name of 6-(bromomethyl)-4H-1,3-dioxine (CID 11159643) is 6-(bromomethyl)-4H-1,3-dioxine.
What is the SMILES notation for 6-(bromomethyl)-4H-1,3-dioxine?
The canonical SMILES for 6-(bromomethyl)-4H-1,3-dioxine is BrCC1=CCOCO1.
What is the InChIKey of 6-(bromomethyl)-4H-1,3-dioxine?
The InChIKey is GMTMYCKQBJFNLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7BrO2/c6-3-5-1-2-7-4-8-5/h1H,2-4H2.
What are the key properties of 6-(bromomethyl)-4H-1,3-dioxine?
6-(bromomethyl)-4H-1,3-dioxine has a molecular weight of 179.01 g/mol, XLogP of 1.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(bromomethyl)-4H-1,3-dioxine is sourced from PubChem (CID 11159643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).