4-bromo-2-methyl-4H-1,3-dioxine

C5H7BrO2 — CID 174842904

IUPAC4-bromo-2-methyl-4H-1,3-dioxine
SMILESCC1OC=CC(Br)O1
InChIInChI=1S/C5H7BrO2/c1-4-7-3-2-5(6)8-4/h2-5H,1H3
InChIKeyLSTVRQYLQUGQJU-UHFFFAOYSA-N
MW179.01 g/mol
LogP1.61
Rot. Bonds

About 4-bromo-2-methyl-4H-1,3-dioxine

4-bromo-2-methyl-4H-1,3-dioxine (PubChem CID 174842904) has the molecular formula C5H7BrO2 and a molecular weight of 179.01 g/mol. Its IUPAC name is 4-bromo-2-methyl-4H-1,3-dioxine.

Molecular Properties

Compound Name4-bromo-2-methyl-4H-1,3-dioxine
PubChem CID174842904
Molecular FormulaC5H7BrO2
Molecular Weight179.01 g/mol
Exact Mass177.96
IUPAC Name4-bromo-2-methyl-4H-1,3-dioxine
SMILESCC1OC=CC(Br)O1
InChIInChI=1S/C5H7BrO2/c1-4-7-3-2-5(6)8-4/h2-5H,1H3
InChIKeyLSTVRQYLQUGQJU-UHFFFAOYSA-N
XLogP1.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.01
LogP ≤ 51.61
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 4-bromo-2-methyl-4H-1,3-dioxine?
The IUPAC name of 4-bromo-2-methyl-4H-1,3-dioxine (CID 174842904) is 4-bromo-2-methyl-4H-1,3-dioxine.
What is the SMILES notation for 4-bromo-2-methyl-4H-1,3-dioxine?
The canonical SMILES for 4-bromo-2-methyl-4H-1,3-dioxine is CC1OC=CC(Br)O1.
What is the InChIKey of 4-bromo-2-methyl-4H-1,3-dioxine?
The InChIKey is LSTVRQYLQUGQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7BrO2/c1-4-7-3-2-5(6)8-4/h2-5H,1H3.
What are the key properties of 4-bromo-2-methyl-4H-1,3-dioxine?
4-bromo-2-methyl-4H-1,3-dioxine has a molecular weight of 179.01 g/mol, XLogP of 1.61, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methyl-4H-1,3-dioxine is sourced from PubChem (CID 174842904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).