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

C14H17BrO3 — CID 62906750

IUPAC6-[bromo(oxan-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESBrC(c1ccc2c(c1)OCCO2)C1CCOCC1
InChIInChI=1S/C14H17BrO3/c15-14(10-3-5-16-6-4-10)11-1-2-12-13(9-11)18-8-7-17-12/h1-2,9-10,14H,3-8H2
InChIKeyHWTZTIVHBGWOHT-UHFFFAOYSA-N
MW313.19 g/mol
LogP3.32
Rot. Bonds2

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

6-[bromo(oxan-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 62906750) has the molecular formula C14H17BrO3 and a molecular weight of 313.19 g/mol. Its IUPAC name is 6-[bromo(oxan-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-[bromo(oxan-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID62906750
Molecular FormulaC14H17BrO3
Molecular Weight313.19 g/mol
Exact Mass312.04
IUPAC Name6-[bromo(oxan-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESBrC(c1ccc2c(c1)OCCO2)C1CCOCC1
InChIInChI=1S/C14H17BrO3/c15-14(10-3-5-16-6-4-10)11-1-2-12-13(9-11)18-8-7-17-12/h1-2,9-10,14H,3-8H2
InChIKeyHWTZTIVHBGWOHT-UHFFFAOYSA-N
XLogP3.32
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[bromo-(5-methyloxolan-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 114826909
6-[bromo(1,4-dioxan-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 55119859
1,3-benzodioxol-5-yl(oxan-4-yl)methanol
CID 63935647
[2,3-dihydro-1,4-benzodioxin-6-yl(oxolan-3-yl)methyl]hydrazine
CID 105229478
cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 61086940
6-[bromo-(2,2-dimethylcyclopentyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 107182199
cyclopentyl(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 61086943
1-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidin-4-yl]ethanamine
CID 63595990
6-(1-bromopropyl)-2,3-dihydro-1,4-benzodioxine
CID 61098299
cyclooctyl(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 65018205
2-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetaldehyde
CID 82079204
6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 22951095

Frequently Asked Questions

What is the IUPAC name of 6-[bromo(oxan-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-[bromo(oxan-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine (CID 62906750) is 6-[bromo(oxan-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-[bromo(oxan-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-[bromo(oxan-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine is BrC(c1ccc2c(c1)OCCO2)C1CCOCC1.
What is the InChIKey of 6-[bromo(oxan-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is HWTZTIVHBGWOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO3/c15-14(10-3-5-16-6-4-10)11-1-2-12-13(9-11)18-8-7-17-12/h1-2,9-10,14H,3-8H2.
What are the key properties of 6-[bromo(oxan-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine?
6-[bromo(oxan-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 313.19 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bromo(oxan-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 62906750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).