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

C14H16BrClO3 — CID 55047759

IUPAC6-bromo-7-[chloro(oxan-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESClC(c1cc2c(cc1Br)OCCO2)C1CCCCO1
InChIInChI=1S/C14H16BrClO3/c15-10-8-13-12(18-5-6-19-13)7-9(10)14(16)11-3-1-2-4-17-11/h7-8,11,14H,1-6H2
InChIKeyLHMRPMARDMODCI-UHFFFAOYSA-N
MW347.64 g/mol
LogP4.07
Rot. Bonds2

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

6-bromo-7-[chloro(oxan-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 55047759) has the molecular formula C14H16BrClO3 and a molecular weight of 347.64 g/mol. Its IUPAC name is 6-bromo-7-[chloro(oxan-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-bromo-7-[chloro(oxan-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID55047759
Molecular FormulaC14H16BrClO3
Molecular Weight347.64 g/mol
Exact Mass346.00
IUPAC Name6-bromo-7-[chloro(oxan-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESClC(c1cc2c(cc1Br)OCCO2)C1CCCCO1
InChIInChI=1S/C14H16BrClO3/c15-10-8-13-12(18-5-6-19-13)7-9(10)14(16)11-3-1-2-4-17-11/h7-8,11,14H,1-6H2
InChIKeyLHMRPMARDMODCI-UHFFFAOYSA-N
XLogP4.07
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.64
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-[chloro(oxan-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-bromo-7-[chloro(oxan-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine (CID 55047759) is 6-bromo-7-[chloro(oxan-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-bromo-7-[chloro(oxan-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-bromo-7-[chloro(oxan-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine is ClC(c1cc2c(cc1Br)OCCO2)C1CCCCO1.
What is the InChIKey of 6-bromo-7-[chloro(oxan-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is LHMRPMARDMODCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClO3/c15-10-8-13-12(18-5-6-19-13)7-9(10)14(16)11-3-1-2-4-17-11/h7-8,11,14H,1-6H2.
What are the key properties of 6-bromo-7-[chloro(oxan-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine?
6-bromo-7-[chloro(oxan-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 347.64 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-[chloro(oxan-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 55047759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).