6-[bromo(1,4-dioxan-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine

C13H15BrO4 — CID 55119859

IUPAC6-[bromo(1,4-dioxan-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESBrC(c1ccc2c(c1)OCCO2)C1COCCO1
InChIInChI=1S/C13H15BrO4/c14-13(12-8-15-3-4-18-12)9-1-2-10-11(7-9)17-6-5-16-10/h1-2,7,12-13H,3-6,8H2
InChIKeyHNUUSBXPJVWOFY-UHFFFAOYSA-N
MW315.16 g/mol
LogP2.31
Rot. Bonds2

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

6-[bromo(1,4-dioxan-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 55119859) has the molecular formula C13H15BrO4 and a molecular weight of 315.16 g/mol. Its IUPAC name is 6-[bromo(1,4-dioxan-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-[bromo(1,4-dioxan-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID55119859
Molecular FormulaC13H15BrO4
Molecular Weight315.16 g/mol
Exact Mass314.02
IUPAC Name6-[bromo(1,4-dioxan-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESBrC(c1ccc2c(c1)OCCO2)C1COCCO1
InChIInChI=1S/C13H15BrO4/c14-13(12-8-15-3-4-18-12)9-1-2-10-11(7-9)17-6-5-16-10/h1-2,7,12-13H,3-6,8H2
InChIKeyHNUUSBXPJVWOFY-UHFFFAOYSA-N
XLogP2.31
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydro-1,4-benzodioxin-6-yl(1,4-dioxan-2-yl)methanol
CID 55120197
6-[bromo(oxan-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 62906750
6-[bromo-(5-methyloxolan-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 114826909
2-[bromo-(4-cyclohexylphenyl)methyl]-1,4-dioxane
CID 63440389
6-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dihydro-1,4-benzodioxine
CID 103310700
6-[bromo-(2,2-dimethylcyclopentyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 107182199
6-(1-bromopropyl)-2,3-dihydro-1,4-benzodioxine
CID 61098299
7-[2-(4-fluorophenyl)propyl]-17-propan-2-yl-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
CID 130279699
6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 22951095
bis(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 69205409
7-[bromo-(2-methyloxolan-3-yl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 79763081
7-[2-bicyclo[2.2.1]heptanyl(bromo)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63437502

Frequently Asked Questions

What is the IUPAC name of 6-[bromo(1,4-dioxan-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-[bromo(1,4-dioxan-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine (CID 55119859) is 6-[bromo(1,4-dioxan-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-[bromo(1,4-dioxan-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-[bromo(1,4-dioxan-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine is BrC(c1ccc2c(c1)OCCO2)C1COCCO1.
What is the InChIKey of 6-[bromo(1,4-dioxan-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is HNUUSBXPJVWOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO4/c14-13(12-8-15-3-4-18-12)9-1-2-10-11(7-9)17-6-5-16-10/h1-2,7,12-13H,3-6,8H2.
What are the key properties of 6-[bromo(1,4-dioxan-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine?
6-[bromo(1,4-dioxan-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 315.16 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bromo(1,4-dioxan-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 55119859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).