6-bromo-4-methoxy-4H-1,3-benzodioxine

C9H9BrO3 — CID 167513755

IUPAC6-bromo-4-methoxy-4H-1,3-benzodioxine
SMILESCOC1OCOc2ccc(Br)cc21
InChIInChI=1S/C9H9BrO3/c1-11-9-7-4-6(10)2-3-8(7)12-5-13-9/h2-4,9H,5H2,1H3
InChIKeyNYYITQDLPQJRRQ-UHFFFAOYSA-N
MW245.07 g/mol
LogP2.46
Rot. Bonds1

About 6-bromo-4-methoxy-4H-1,3-benzodioxine

6-bromo-4-methoxy-4H-1,3-benzodioxine (PubChem CID 167513755) has the molecular formula C9H9BrO3 and a molecular weight of 245.07 g/mol. Its IUPAC name is 6-bromo-4-methoxy-4H-1,3-benzodioxine.

Molecular Properties

Compound Name6-bromo-4-methoxy-4H-1,3-benzodioxine
PubChem CID167513755
Molecular FormulaC9H9BrO3
Molecular Weight245.07 g/mol
Exact Mass243.97
IUPAC Name6-bromo-4-methoxy-4H-1,3-benzodioxine
SMILESCOC1OCOc2ccc(Br)cc21
InChIInChI=1S/C9H9BrO3/c1-11-9-7-4-6(10)2-3-8(7)12-5-13-9/h2-4,9H,5H2,1H3
InChIKeyNYYITQDLPQJRRQ-UHFFFAOYSA-N
XLogP2.46
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.07
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-bromo-4-methoxy-4H-1,3-benzodioxine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-methoxy-4H-1,3-benzodioxine?
The IUPAC name of 6-bromo-4-methoxy-4H-1,3-benzodioxine (CID 167513755) is 6-bromo-4-methoxy-4H-1,3-benzodioxine.
What is the SMILES notation for 6-bromo-4-methoxy-4H-1,3-benzodioxine?
The canonical SMILES for 6-bromo-4-methoxy-4H-1,3-benzodioxine is COC1OCOc2ccc(Br)cc21.
What is the InChIKey of 6-bromo-4-methoxy-4H-1,3-benzodioxine?
The InChIKey is NYYITQDLPQJRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO3/c1-11-9-7-4-6(10)2-3-8(7)12-5-13-9/h2-4,9H,5H2,1H3.
What are the key properties of 6-bromo-4-methoxy-4H-1,3-benzodioxine?
6-bromo-4-methoxy-4H-1,3-benzodioxine has a molecular weight of 245.07 g/mol, XLogP of 2.46, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-methoxy-4H-1,3-benzodioxine is sourced from PubChem (CID 167513755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).