6-[bromo-(5-bromo-2-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine

C15H11Br2ClO2 — CID 63438899

IUPAC6-[bromo-(5-bromo-2-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESClc1ccc(Br)cc1C(Br)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H11Br2ClO2/c16-10-2-3-12(18)11(8-10)15(17)9-1-4-13-14(7-9)20-6-5-19-13/h1-4,7-8,15H,5-6H2
InChIKeyIOPARIZEZCJLSB-UHFFFAOYSA-N
MW418.51 g/mol
LogP5.36
Rot. Bonds2

About 6-[bromo-(5-bromo-2-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine

6-[bromo-(5-bromo-2-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 63438899) has the molecular formula C15H11Br2ClO2 and a molecular weight of 418.51 g/mol. Its IUPAC name is 6-[bromo-(5-bromo-2-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-[bromo-(5-bromo-2-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID63438899
Molecular FormulaC15H11Br2ClO2
Molecular Weight418.51 g/mol
Exact Mass415.88
IUPAC Name6-[bromo-(5-bromo-2-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESClc1ccc(Br)cc1C(Br)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H11Br2ClO2/c16-10-2-3-12(18)11(8-10)15(17)9-1-4-13-14(7-9)20-6-5-19-13/h1-4,7-8,15H,5-6H2
InChIKeyIOPARIZEZCJLSB-UHFFFAOYSA-N
XLogP5.36
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.51
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[bromo-(4-bromo-2-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63438944
1-(5-bromo-2-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine
CID 43483271
7-[bromo-(4-bromo-2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63437497
7-[bromo-(2,4-dichlorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63437448
6-[(5-bromo-2-fluorophenyl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine
CID 63433568
6-[bromo-(2,5-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 61097695
7-[bromo-(2,3-dichlorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63437711
7-[bromo-(3-chloro-4-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 63444784
6-[chloro-(2,5-dichlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63433969
7-[bromo-(4-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 63445103
6-[bromo-(5-fluoro-2-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63438352
7-[bromo-(4-chloro-2-fluorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63436931

Frequently Asked Questions

What is the IUPAC name of 6-[bromo-(5-bromo-2-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-[bromo-(5-bromo-2-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine (CID 63438899) is 6-[bromo-(5-bromo-2-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-[bromo-(5-bromo-2-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-[bromo-(5-bromo-2-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine is Clc1ccc(Br)cc1C(Br)c1ccc2c(c1)OCCO2.
What is the InChIKey of 6-[bromo-(5-bromo-2-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is IOPARIZEZCJLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Br2ClO2/c16-10-2-3-12(18)11(8-10)15(17)9-1-4-13-14(7-9)20-6-5-19-13/h1-4,7-8,15H,5-6H2.
What are the key properties of 6-[bromo-(5-bromo-2-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine?
6-[bromo-(5-bromo-2-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 418.51 g/mol, XLogP of 5.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bromo-(5-bromo-2-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 63438899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).