5-bromo-6-(3-methoxyphenyl)-1,3-benzodioxole

C14H11BrO3 — CID 172909402

IUPAC5-bromo-6-(3-methoxyphenyl)-1,3-benzodioxole
SMILESCOc1cccc(-c2cc3c(cc2Br)OCO3)c1
InChIInChI=1S/C14H11BrO3/c1-16-10-4-2-3-9(5-10)11-6-13-14(7-12(11)15)18-8-17-13/h2-7H,8H2,1H3
InChIKeyDGSNOVLFRAUVKQ-UHFFFAOYSA-N
MW307.14 g/mol
LogP3.85
Rot. Bonds2

About 5-bromo-6-(3-methoxyphenyl)-1,3-benzodioxole

5-bromo-6-(3-methoxyphenyl)-1,3-benzodioxole (PubChem CID 172909402) has the molecular formula C14H11BrO3 and a molecular weight of 307.14 g/mol. Its IUPAC name is 5-bromo-6-(3-methoxyphenyl)-1,3-benzodioxole.

Molecular Properties

Compound Name5-bromo-6-(3-methoxyphenyl)-1,3-benzodioxole
PubChem CID172909402
Molecular FormulaC14H11BrO3
Molecular Weight307.14 g/mol
Exact Mass305.99
IUPAC Name5-bromo-6-(3-methoxyphenyl)-1,3-benzodioxole
SMILESCOc1cccc(-c2cc3c(cc2Br)OCO3)c1
InChIInChI=1S/C14H11BrO3/c1-16-10-4-2-3-9(5-10)11-6-13-14(7-12(11)15)18-8-17-13/h2-7H,8H2,1H3
InChIKeyDGSNOVLFRAUVKQ-UHFFFAOYSA-N
XLogP3.85
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.14
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-bromo-6-(3-methoxyphenyl)-1,3-benzodioxole 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 5-bromo-6-(3-methoxyphenyl)-1,3-benzodioxole?
The IUPAC name of 5-bromo-6-(3-methoxyphenyl)-1,3-benzodioxole (CID 172909402) is 5-bromo-6-(3-methoxyphenyl)-1,3-benzodioxole.
What is the SMILES notation for 5-bromo-6-(3-methoxyphenyl)-1,3-benzodioxole?
The canonical SMILES for 5-bromo-6-(3-methoxyphenyl)-1,3-benzodioxole is COc1cccc(-c2cc3c(cc2Br)OCO3)c1.
What is the InChIKey of 5-bromo-6-(3-methoxyphenyl)-1,3-benzodioxole?
The InChIKey is DGSNOVLFRAUVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrO3/c1-16-10-4-2-3-9(5-10)11-6-13-14(7-12(11)15)18-8-17-13/h2-7H,8H2,1H3.
What are the key properties of 5-bromo-6-(3-methoxyphenyl)-1,3-benzodioxole?
5-bromo-6-(3-methoxyphenyl)-1,3-benzodioxole has a molecular weight of 307.14 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(3-methoxyphenyl)-1,3-benzodioxole is sourced from PubChem (CID 172909402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).