6-bromo-6-chloro-1,4-dioxepane-5,7-diol

C5H8BrClO4 — CID 71398250

IUPAC6-bromo-6-chloro-1,4-dioxepane-5,7-diol
SMILESOC1OCCOC(O)C1(Cl)Br
InChIInChI=1S/C5H8BrClO4/c6-5(7)3(8)10-1-2-11-4(5)9/h3-4,8-9H,1-2H2
InChIKeyARNZFICZDYKJRN-UHFFFAOYSA-N
MW247.47 g/mol
LogP0.00
Rot. Bonds

About 6-bromo-6-chloro-1,4-dioxepane-5,7-diol

6-bromo-6-chloro-1,4-dioxepane-5,7-diol (PubChem CID 71398250) has the molecular formula C5H8BrClO4 and a molecular weight of 247.47 g/mol. Its IUPAC name is 6-bromo-6-chloro-1,4-dioxepane-5,7-diol.

Molecular Properties

Compound Name6-bromo-6-chloro-1,4-dioxepane-5,7-diol
PubChem CID71398250
Molecular FormulaC5H8BrClO4
Molecular Weight247.47 g/mol
Exact Mass245.93
IUPAC Name6-bromo-6-chloro-1,4-dioxepane-5,7-diol
SMILESOC1OCCOC(O)C1(Cl)Br
InChIInChI=1S/C5H8BrClO4/c6-5(7)3(8)10-1-2-11-4(5)9/h3-4,8-9H,1-2H2
InChIKeyARNZFICZDYKJRN-UHFFFAOYSA-N
XLogP0.00
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.47
LogP ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-6-chloro-1,4-dioxepane-5,7-diol?
The IUPAC name of 6-bromo-6-chloro-1,4-dioxepane-5,7-diol (CID 71398250) is 6-bromo-6-chloro-1,4-dioxepane-5,7-diol.
What is the SMILES notation for 6-bromo-6-chloro-1,4-dioxepane-5,7-diol?
The canonical SMILES for 6-bromo-6-chloro-1,4-dioxepane-5,7-diol is OC1OCCOC(O)C1(Cl)Br.
What is the InChIKey of 6-bromo-6-chloro-1,4-dioxepane-5,7-diol?
The InChIKey is ARNZFICZDYKJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8BrClO4/c6-5(7)3(8)10-1-2-11-4(5)9/h3-4,8-9H,1-2H2.
What are the key properties of 6-bromo-6-chloro-1,4-dioxepane-5,7-diol?
6-bromo-6-chloro-1,4-dioxepane-5,7-diol has a molecular weight of 247.47 g/mol, XLogP of 0.00, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-6-chloro-1,4-dioxepane-5,7-diol is sourced from PubChem (CID 71398250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).