1-(bromomethyl)-1-cyclobutyloxycycloheptane

C12H21BrO — CID 62381818

IUPAC1-(bromomethyl)-1-cyclobutyloxycycloheptane
SMILESBrCC1(OC2CCC2)CCCCCC1
InChIInChI=1S/C12H21BrO/c13-10-12(14-11-6-5-7-11)8-3-1-2-4-9-12/h11H,1-10H2
InChIKeyKNVAEOYEUYCFON-UHFFFAOYSA-N
MW261.20 g/mol
LogP4.04
Rot. Bonds3

About 1-(bromomethyl)-1-cyclobutyloxycycloheptane

1-(bromomethyl)-1-cyclobutyloxycycloheptane (PubChem CID 62381818) has the molecular formula C12H21BrO and a molecular weight of 261.20 g/mol. Its IUPAC name is 1-(bromomethyl)-1-cyclobutyloxycycloheptane.

Molecular Properties

Compound Name1-(bromomethyl)-1-cyclobutyloxycycloheptane
PubChem CID62381818
Molecular FormulaC12H21BrO
Molecular Weight261.20 g/mol
Exact Mass260.08
IUPAC Name1-(bromomethyl)-1-cyclobutyloxycycloheptane
SMILESBrCC1(OC2CCC2)CCCCCC1
InChIInChI=1S/C12H21BrO/c13-10-12(14-11-6-5-7-11)8-3-1-2-4-9-12/h11H,1-10H2
InChIKeyKNVAEOYEUYCFON-UHFFFAOYSA-N
XLogP4.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.20
LogP ≤ 54.04
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-cyclobutyloxycycloheptane?
The IUPAC name of 1-(bromomethyl)-1-cyclobutyloxycycloheptane (CID 62381818) is 1-(bromomethyl)-1-cyclobutyloxycycloheptane.
What is the SMILES notation for 1-(bromomethyl)-1-cyclobutyloxycycloheptane?
The canonical SMILES for 1-(bromomethyl)-1-cyclobutyloxycycloheptane is BrCC1(OC2CCC2)CCCCCC1.
What is the InChIKey of 1-(bromomethyl)-1-cyclobutyloxycycloheptane?
The InChIKey is KNVAEOYEUYCFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrO/c13-10-12(14-11-6-5-7-11)8-3-1-2-4-9-12/h11H,1-10H2.
What are the key properties of 1-(bromomethyl)-1-cyclobutyloxycycloheptane?
1-(bromomethyl)-1-cyclobutyloxycycloheptane has a molecular weight of 261.20 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-1-cyclobutyloxycycloheptane is sourced from PubChem (CID 62381818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).