1-(bromomethyl)bicyclo[2.2.2]octane

C9H15Br — CID 130825301

IUPAC1-(bromomethyl)bicyclo[2.2.2]octane
SMILESBrCC12CCC(CC1)CC2
InChIInChI=1S/C9H15Br/c10-7-9-4-1-8(2-5-9)3-6-9/h8H,1-7H2
InChIKeyIAPCNOHMCZUSRX-UHFFFAOYSA-N
MW203.12 g/mol
LogP3.35
Rot. Bonds1

About 1-(bromomethyl)bicyclo[2.2.2]octane

1-(bromomethyl)bicyclo[2.2.2]octane (PubChem CID 130825301) has the molecular formula C9H15Br and a molecular weight of 203.12 g/mol. Its IUPAC name is 1-(bromomethyl)bicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-(bromomethyl)bicyclo[2.2.2]octane
PubChem CID130825301
Molecular FormulaC9H15Br
Molecular Weight203.12 g/mol
Exact Mass202.04
IUPAC Name1-(bromomethyl)bicyclo[2.2.2]octane
SMILESBrCC12CCC(CC1)CC2
InChIInChI=1S/C9H15Br/c10-7-9-4-1-8(2-5-9)3-6-9/h8H,1-7H2
InChIKeyIAPCNOHMCZUSRX-UHFFFAOYSA-N
XLogP3.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.12
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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)bicyclo[2.2.2]octane?
The IUPAC name of 1-(bromomethyl)bicyclo[2.2.2]octane (CID 130825301) is 1-(bromomethyl)bicyclo[2.2.2]octane.
What is the SMILES notation for 1-(bromomethyl)bicyclo[2.2.2]octane?
The canonical SMILES for 1-(bromomethyl)bicyclo[2.2.2]octane is BrCC12CCC(CC1)CC2.
What is the InChIKey of 1-(bromomethyl)bicyclo[2.2.2]octane?
The InChIKey is IAPCNOHMCZUSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15Br/c10-7-9-4-1-8(2-5-9)3-6-9/h8H,1-7H2.
What are the key properties of 1-(bromomethyl)bicyclo[2.2.2]octane?
1-(bromomethyl)bicyclo[2.2.2]octane has a molecular weight of 203.12 g/mol, XLogP of 3.35, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)bicyclo[2.2.2]octane is sourced from PubChem (CID 130825301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).