3-bromo-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)pyrrolidin-2-one

C13H21BrN2O — CID 65472628

IUPAC3-bromo-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)pyrrolidin-2-one
SMILESCN1C2CCCC1CC(N1CCC(Br)C1=O)C2
InChIInChI=1S/C13H21BrN2O/c1-15-9-3-2-4-10(15)8-11(7-9)16-6-5-12(14)13(16)17/h9-12H,2-8H2,1H3
InChIKeyRMFCHOPSPGPGAE-UHFFFAOYSA-N
MW301.23 g/mol
LogP2.00
Rot. Bonds1

About 3-bromo-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)pyrrolidin-2-one

3-bromo-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)pyrrolidin-2-one (PubChem CID 65472628) has the molecular formula C13H21BrN2O and a molecular weight of 301.23 g/mol. Its IUPAC name is 3-bromo-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-bromo-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)pyrrolidin-2-one
PubChem CID65472628
Molecular FormulaC13H21BrN2O
Molecular Weight301.23 g/mol
Exact Mass300.08
IUPAC Name3-bromo-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)pyrrolidin-2-one
SMILESCN1C2CCCC1CC(N1CCC(Br)C1=O)C2
InChIInChI=1S/C13H21BrN2O/c1-15-9-3-2-4-10(15)8-11(7-9)16-6-5-12(14)13(16)17/h9-12H,2-8H2,1H3
InChIKeyRMFCHOPSPGPGAE-UHFFFAOYSA-N
XLogP2.00
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 52.00
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 3-bromo-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)pyrrolidin-2-one?
The IUPAC name of 3-bromo-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)pyrrolidin-2-one (CID 65472628) is 3-bromo-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)pyrrolidin-2-one.
What is the SMILES notation for 3-bromo-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)pyrrolidin-2-one?
The canonical SMILES for 3-bromo-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)pyrrolidin-2-one is CN1C2CCCC1CC(N1CCC(Br)C1=O)C2.
What is the InChIKey of 3-bromo-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)pyrrolidin-2-one?
The InChIKey is RMFCHOPSPGPGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O/c1-15-9-3-2-4-10(15)8-11(7-9)16-6-5-12(14)13(16)17/h9-12H,2-8H2,1H3.
What are the key properties of 3-bromo-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)pyrrolidin-2-one?
3-bromo-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)pyrrolidin-2-one has a molecular weight of 301.23 g/mol, XLogP of 2.00, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)pyrrolidin-2-one is sourced from PubChem (CID 65472628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).