3,7-bis(2-bromoacetyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one

C13H18Br2N2O3 — CID 1097137

IUPAC3,7-bis(2-bromoacetyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one
SMILESCC12CN(C(=O)CBr)CC(C)(CN(C(=O)CBr)C1)C2=O
InChIInChI=1S/C13H18Br2N2O3/c1-12-5-16(9(18)3-14)7-13(2,11(12)20)8-17(6-12)10(19)4-15/h3-8H2,1-2H3
InChIKeyXQGPEPSJQQRLDF-UHFFFAOYSA-N
MW410.11 g/mol
LogP1.04
Rot. Bonds2

About 3,7-bis(2-bromoacetyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one

3,7-bis(2-bromoacetyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one (PubChem CID 1097137) has the molecular formula C13H18Br2N2O3 and a molecular weight of 410.11 g/mol. Its IUPAC name is 3,7-bis(2-bromoacetyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one.

Molecular Properties

Compound Name3,7-bis(2-bromoacetyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one
PubChem CID1097137
Molecular FormulaC13H18Br2N2O3
Molecular Weight410.11 g/mol
Exact Mass407.97
IUPAC Name3,7-bis(2-bromoacetyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one
SMILESCC12CN(C(=O)CBr)CC(C)(CN(C(=O)CBr)C1)C2=O
InChIInChI=1S/C13H18Br2N2O3/c1-12-5-16(9(18)3-14)7-13(2,11(12)20)8-17(6-12)10(19)4-15/h3-8H2,1-2H3
InChIKeyXQGPEPSJQQRLDF-UHFFFAOYSA-N
XLogP1.04
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.11
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3,7-bis(2-bromoacetyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one?
The IUPAC name of 3,7-bis(2-bromoacetyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one (CID 1097137) is 3,7-bis(2-bromoacetyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one.
What is the SMILES notation for 3,7-bis(2-bromoacetyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one?
The canonical SMILES for 3,7-bis(2-bromoacetyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one is CC12CN(C(=O)CBr)CC(C)(CN(C(=O)CBr)C1)C2=O.
What is the InChIKey of 3,7-bis(2-bromoacetyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one?
The InChIKey is XQGPEPSJQQRLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Br2N2O3/c1-12-5-16(9(18)3-14)7-13(2,11(12)20)8-17(6-12)10(19)4-15/h3-8H2,1-2H3.
What are the key properties of 3,7-bis(2-bromoacetyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one?
3,7-bis(2-bromoacetyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one has a molecular weight of 410.11 g/mol, XLogP of 1.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-bis(2-bromoacetyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one is sourced from PubChem (CID 1097137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).