1-(bromomethyl)-1-(propan-2-yloxymethyl)cyclobutane

C9H17BrO — CID 65007526

IUPAC1-(bromomethyl)-1-(propan-2-yloxymethyl)cyclobutane
SMILESCC(C)OCC1(CBr)CCC1
InChIInChI=1S/C9H17BrO/c1-8(2)11-7-9(6-10)4-3-5-9/h8H,3-7H2,1-2H3
InChIKeyMNPUOACNDWUDNA-UHFFFAOYSA-N
MW221.14 g/mol
LogP2.98
Rot. Bonds4

About 1-(bromomethyl)-1-(propan-2-yloxymethyl)cyclobutane

1-(bromomethyl)-1-(propan-2-yloxymethyl)cyclobutane (PubChem CID 65007526) has the molecular formula C9H17BrO and a molecular weight of 221.14 g/mol. Its IUPAC name is 1-(bromomethyl)-1-(propan-2-yloxymethyl)cyclobutane.

Molecular Properties

Compound Name1-(bromomethyl)-1-(propan-2-yloxymethyl)cyclobutane
PubChem CID65007526
Molecular FormulaC9H17BrO
Molecular Weight221.14 g/mol
Exact Mass220.05
IUPAC Name1-(bromomethyl)-1-(propan-2-yloxymethyl)cyclobutane
SMILESCC(C)OCC1(CBr)CCC1
InChIInChI=1S/C9H17BrO/c1-8(2)11-7-9(6-10)4-3-5-9/h8H,3-7H2,1-2H3
InChIKeyMNPUOACNDWUDNA-UHFFFAOYSA-N
XLogP2.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.14
LogP ≤ 52.98
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 1-(bromomethyl)-1-(propan-2-yloxymethyl)cyclobutane?
The IUPAC name of 1-(bromomethyl)-1-(propan-2-yloxymethyl)cyclobutane (CID 65007526) is 1-(bromomethyl)-1-(propan-2-yloxymethyl)cyclobutane.
What is the SMILES notation for 1-(bromomethyl)-1-(propan-2-yloxymethyl)cyclobutane?
The canonical SMILES for 1-(bromomethyl)-1-(propan-2-yloxymethyl)cyclobutane is CC(C)OCC1(CBr)CCC1.
What is the InChIKey of 1-(bromomethyl)-1-(propan-2-yloxymethyl)cyclobutane?
The InChIKey is MNPUOACNDWUDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrO/c1-8(2)11-7-9(6-10)4-3-5-9/h8H,3-7H2,1-2H3.
What are the key properties of 1-(bromomethyl)-1-(propan-2-yloxymethyl)cyclobutane?
1-(bromomethyl)-1-(propan-2-yloxymethyl)cyclobutane has a molecular weight of 221.14 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-1-(propan-2-yloxymethyl)cyclobutane is sourced from PubChem (CID 65007526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).