3-bromo-2-cycloheptyloxane

C12H21BrO — CID 173272972

IUPAC3-bromo-2-cycloheptyloxane
SMILESBrC1CCCOC1C1CCCCCC1
InChIInChI=1S/C12H21BrO/c13-11-8-5-9-14-12(11)10-6-3-1-2-4-7-10/h10-12H,1-9H2
InChIKeyQIJZAOYSRCAAJO-UHFFFAOYSA-N
MW261.20 g/mol
LogP3.90
Rot. Bonds1

About 3-bromo-2-cycloheptyloxane

3-bromo-2-cycloheptyloxane (PubChem CID 173272972) has the molecular formula C12H21BrO and a molecular weight of 261.20 g/mol. Its IUPAC name is 3-bromo-2-cycloheptyloxane.

Molecular Properties

Compound Name3-bromo-2-cycloheptyloxane
PubChem CID173272972
Molecular FormulaC12H21BrO
Molecular Weight261.20 g/mol
Exact Mass260.08
IUPAC Name3-bromo-2-cycloheptyloxane
SMILESBrC1CCCOC1C1CCCCCC1
InChIInChI=1S/C12H21BrO/c13-11-8-5-9-14-12(11)10-6-3-1-2-4-7-10/h10-12H,1-9H2
InChIKeyQIJZAOYSRCAAJO-UHFFFAOYSA-N
XLogP3.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.20
LogP ≤ 53.90
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 3-bromo-2-cycloheptyloxane?
The IUPAC name of 3-bromo-2-cycloheptyloxane (CID 173272972) is 3-bromo-2-cycloheptyloxane.
What is the SMILES notation for 3-bromo-2-cycloheptyloxane?
The canonical SMILES for 3-bromo-2-cycloheptyloxane is BrC1CCCOC1C1CCCCCC1.
What is the InChIKey of 3-bromo-2-cycloheptyloxane?
The InChIKey is QIJZAOYSRCAAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrO/c13-11-8-5-9-14-12(11)10-6-3-1-2-4-7-10/h10-12H,1-9H2.
What are the key properties of 3-bromo-2-cycloheptyloxane?
3-bromo-2-cycloheptyloxane has a molecular weight of 261.20 g/mol, XLogP of 3.90, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-cycloheptyloxane is sourced from PubChem (CID 173272972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).