7-(bromomethyl)bicyclo[3.3.1]nonan-3-one

C10H15BrO — CID 85177021

IUPAC7-(bromomethyl)bicyclo[3.3.1]nonan-3-one
SMILESO=C1CC2CC(CBr)CC(C1)C2
InChIInChI=1S/C10H15BrO/c11-6-9-2-7-1-8(3-9)5-10(12)4-7/h7-9H,1-6H2
InChIKeyUSTIUBZPSOKAFL-UHFFFAOYSA-N
MW231.13 g/mol
LogP2.78
Rot. Bonds1

About 7-(bromomethyl)bicyclo[3.3.1]nonan-3-one

7-(bromomethyl)bicyclo[3.3.1]nonan-3-one (PubChem CID 85177021) has the molecular formula C10H15BrO and a molecular weight of 231.13 g/mol. Its IUPAC name is 7-(bromomethyl)bicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name7-(bromomethyl)bicyclo[3.3.1]nonan-3-one
PubChem CID85177021
Molecular FormulaC10H15BrO
Molecular Weight231.13 g/mol
Exact Mass230.03
IUPAC Name7-(bromomethyl)bicyclo[3.3.1]nonan-3-one
SMILESO=C1CC2CC(CBr)CC(C1)C2
InChIInChI=1S/C10H15BrO/c11-6-9-2-7-1-8(3-9)5-10(12)4-7/h7-9H,1-6H2
InChIKeyUSTIUBZPSOKAFL-UHFFFAOYSA-N
XLogP2.78
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.13
LogP ≤ 52.78
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 7-(bromomethyl)bicyclo[3.3.1]nonan-3-one?
The IUPAC name of 7-(bromomethyl)bicyclo[3.3.1]nonan-3-one (CID 85177021) is 7-(bromomethyl)bicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for 7-(bromomethyl)bicyclo[3.3.1]nonan-3-one?
The canonical SMILES for 7-(bromomethyl)bicyclo[3.3.1]nonan-3-one is O=C1CC2CC(CBr)CC(C1)C2.
What is the InChIKey of 7-(bromomethyl)bicyclo[3.3.1]nonan-3-one?
The InChIKey is USTIUBZPSOKAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrO/c11-6-9-2-7-1-8(3-9)5-10(12)4-7/h7-9H,1-6H2.
What are the key properties of 7-(bromomethyl)bicyclo[3.3.1]nonan-3-one?
7-(bromomethyl)bicyclo[3.3.1]nonan-3-one has a molecular weight of 231.13 g/mol, XLogP of 2.78, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(bromomethyl)bicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 85177021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).