5-bromo-6-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1,3-benzodioxole

C15H10Br2O4 — CID 44571397

IUPAC5-bromo-6-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1,3-benzodioxole
SMILESBrc1cc2c(cc1Cc1cc3c(cc1Br)OCO3)OCO2
InChIInChI=1S/C15H10Br2O4/c16-10-4-14-12(18-6-20-14)2-8(10)1-9-3-13-15(5-11(9)17)21-7-19-13/h2-5H,1,6-7H2
InChIKeyOFEMBEHRAJWDFA-UHFFFAOYSA-N
MW414.05 g/mol
LogP4.26
Rot. Bonds2

About 5-bromo-6-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1,3-benzodioxole

5-bromo-6-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1,3-benzodioxole (PubChem CID 44571397) has the molecular formula C15H10Br2O4 and a molecular weight of 414.05 g/mol. Its IUPAC name is 5-bromo-6-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-bromo-6-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1,3-benzodioxole
PubChem CID44571397
Molecular FormulaC15H10Br2O4
Molecular Weight414.05 g/mol
Exact Mass411.89
IUPAC Name5-bromo-6-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1,3-benzodioxole
SMILESBrc1cc2c(cc1Cc1cc3c(cc1Br)OCO3)OCO2
InChIInChI=1S/C15H10Br2O4/c16-10-4-14-12(18-6-20-14)2-8(10)1-9-3-13-15(5-11(9)17)21-7-19-13/h2-5H,1,6-7H2
InChIKeyOFEMBEHRAJWDFA-UHFFFAOYSA-N
XLogP4.26
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.05
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1,3-benzodioxole?
The IUPAC name of 5-bromo-6-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1,3-benzodioxole (CID 44571397) is 5-bromo-6-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1,3-benzodioxole.
What is the SMILES notation for 5-bromo-6-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1,3-benzodioxole?
The canonical SMILES for 5-bromo-6-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1,3-benzodioxole is Brc1cc2c(cc1Cc1cc3c(cc1Br)OCO3)OCO2.
What is the InChIKey of 5-bromo-6-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1,3-benzodioxole?
The InChIKey is OFEMBEHRAJWDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Br2O4/c16-10-4-14-12(18-6-20-14)2-8(10)1-9-3-13-15(5-11(9)17)21-7-19-13/h2-5H,1,6-7H2.
What are the key properties of 5-bromo-6-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1,3-benzodioxole?
5-bromo-6-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1,3-benzodioxole has a molecular weight of 414.05 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1,3-benzodioxole is sourced from PubChem (CID 44571397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).