7-bromo-3-methyl-3-azabicyclo[3.3.1]nonan-6-one

C9H14BrNO — CID 20581721

IUPAC7-bromo-3-methyl-3-azabicyclo[3.3.1]nonan-6-one
SMILESCN1CC2CC(Br)C(=O)C(C2)C1
InChIInChI=1S/C9H14BrNO/c1-11-4-6-2-7(5-11)9(12)8(10)3-6/h6-8H,2-5H2,1H3
InChIKeyXLVNZUGWLCUFRL-UHFFFAOYSA-N
MW232.12 g/mol
LogP1.29
Rot. Bonds

About 7-bromo-3-methyl-3-azabicyclo[3.3.1]nonan-6-one

7-bromo-3-methyl-3-azabicyclo[3.3.1]nonan-6-one (PubChem CID 20581721) has the molecular formula C9H14BrNO and a molecular weight of 232.12 g/mol. Its IUPAC name is 7-bromo-3-methyl-3-azabicyclo[3.3.1]nonan-6-one.

Molecular Properties

Compound Name7-bromo-3-methyl-3-azabicyclo[3.3.1]nonan-6-one
PubChem CID20581721
Molecular FormulaC9H14BrNO
Molecular Weight232.12 g/mol
Exact Mass231.03
IUPAC Name7-bromo-3-methyl-3-azabicyclo[3.3.1]nonan-6-one
SMILESCN1CC2CC(Br)C(=O)C(C2)C1
InChIInChI=1S/C9H14BrNO/c1-11-4-6-2-7(5-11)9(12)8(10)3-6/h6-8H,2-5H2,1H3
InChIKeyXLVNZUGWLCUFRL-UHFFFAOYSA-N
XLogP1.29
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.12
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-bromo-3-methyl-3-azabicyclo[3.3.1]nonan-6-one?
The IUPAC name of 7-bromo-3-methyl-3-azabicyclo[3.3.1]nonan-6-one (CID 20581721) is 7-bromo-3-methyl-3-azabicyclo[3.3.1]nonan-6-one.
What is the SMILES notation for 7-bromo-3-methyl-3-azabicyclo[3.3.1]nonan-6-one?
The canonical SMILES for 7-bromo-3-methyl-3-azabicyclo[3.3.1]nonan-6-one is CN1CC2CC(Br)C(=O)C(C2)C1.
What is the InChIKey of 7-bromo-3-methyl-3-azabicyclo[3.3.1]nonan-6-one?
The InChIKey is XLVNZUGWLCUFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrNO/c1-11-4-6-2-7(5-11)9(12)8(10)3-6/h6-8H,2-5H2,1H3.
What are the key properties of 7-bromo-3-methyl-3-azabicyclo[3.3.1]nonan-6-one?
7-bromo-3-methyl-3-azabicyclo[3.3.1]nonan-6-one has a molecular weight of 232.12 g/mol, XLogP of 1.29, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-methyl-3-azabicyclo[3.3.1]nonan-6-one is sourced from PubChem (CID 20581721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).