4-bromooxepane

C6H11BrO — CID 59201645

IUPAC4-bromooxepane
SMILESBrC1CCCOCC1
InChIInChI=1S/C6H11BrO/c7-6-2-1-4-8-5-3-6/h6H,1-5H2
InChIKeyOQXUHHBEGCYJID-UHFFFAOYSA-N
MW179.06 g/mol
LogP1.95
Rot. Bonds

About 4-bromooxepane

4-bromooxepane (PubChem CID 59201645) has the molecular formula C6H11BrO and a molecular weight of 179.06 g/mol. Its IUPAC name is 4-bromooxepane.

Molecular Properties

Compound Name4-bromooxepane
PubChem CID59201645
Molecular FormulaC6H11BrO
Molecular Weight179.06 g/mol
Exact Mass178.00
IUPAC Name4-bromooxepane
SMILESBrC1CCCOCC1
InChIInChI=1S/C6H11BrO/c7-6-2-1-4-8-5-3-6/h6H,1-5H2
InChIKeyOQXUHHBEGCYJID-UHFFFAOYSA-N
XLogP1.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.06
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 4-bromooxepane?
The IUPAC name of 4-bromooxepane (CID 59201645) is 4-bromooxepane.
What is the SMILES notation for 4-bromooxepane?
The canonical SMILES for 4-bromooxepane is BrC1CCCOCC1.
What is the InChIKey of 4-bromooxepane?
The InChIKey is OQXUHHBEGCYJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BrO/c7-6-2-1-4-8-5-3-6/h6H,1-5H2.
What are the key properties of 4-bromooxepane?
4-bromooxepane has a molecular weight of 179.06 g/mol, XLogP of 1.95, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromooxepane is sourced from PubChem (CID 59201645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).