6-bromo-7-[bromo-(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine

C16H14Br2O2 — CID 63441059

IUPAC6-bromo-7-[bromo-(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESCc1ccc(C(Br)c2cc3c(cc2Br)OCCO3)cc1
InChIInChI=1S/C16H14Br2O2/c1-10-2-4-11(5-3-10)16(18)12-8-14-15(9-13(12)17)20-7-6-19-14/h2-5,8-9,16H,6-7H2,1H3
InChIKeyCMFSZVHXXIXNPM-UHFFFAOYSA-N
MW398.09 g/mol
LogP5.01
Rot. Bonds2

About 6-bromo-7-[bromo-(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine

6-bromo-7-[bromo-(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 63441059) has the molecular formula C16H14Br2O2 and a molecular weight of 398.09 g/mol. Its IUPAC name is 6-bromo-7-[bromo-(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-bromo-7-[bromo-(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID63441059
Molecular FormulaC16H14Br2O2
Molecular Weight398.09 g/mol
Exact Mass395.94
IUPAC Name6-bromo-7-[bromo-(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESCc1ccc(C(Br)c2cc3c(cc2Br)OCCO3)cc1
InChIInChI=1S/C16H14Br2O2/c1-10-2-4-11(5-3-10)16(18)12-8-14-15(9-13(12)17)20-7-6-19-14/h2-5,8-9,16H,6-7H2,1H3
InChIKeyCMFSZVHXXIXNPM-UHFFFAOYSA-N
XLogP5.01
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.09
LogP ≤ 55.01
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

7-[bromo-(4-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 63445103
6-bromo-7-[bromo-(4-bromo-3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63441639
6-bromo-7-[bromo-(3,4-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63441557
6-bromo-7-(1-bromoethyl)-2,3-dihydro-1,4-benzodioxine
CID 61096359
6-bromo-7-[bromo-(2,4,5-trimethylfuran-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 65152583
5-[bromo-(2-bromo-5-methylphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 81112440
6-bromo-7-[bromo-(3-bromo-5-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63441147
6-bromo-7-[bromo-(2-bromo-4-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 107991736
6-bromo-7-[chloro-(2,4-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63433203
7-bromo-8-[bromo-(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63441237
7-[bromo-(3-chloro-4-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 63444784
6-bromo-7-[chloro-(3-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63433335

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-[bromo-(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-bromo-7-[bromo-(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine (CID 63441059) is 6-bromo-7-[bromo-(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-bromo-7-[bromo-(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-bromo-7-[bromo-(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine is Cc1ccc(C(Br)c2cc3c(cc2Br)OCCO3)cc1.
What is the InChIKey of 6-bromo-7-[bromo-(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is CMFSZVHXXIXNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Br2O2/c1-10-2-4-11(5-3-10)16(18)12-8-14-15(9-13(12)17)20-7-6-19-14/h2-5,8-9,16H,6-7H2,1H3.
What are the key properties of 6-bromo-7-[bromo-(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine?
6-bromo-7-[bromo-(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 398.09 g/mol, XLogP of 5.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-[bromo-(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 63441059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).