3,7-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one

C9H16N2O — CID 546959

IUPAC3,7-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one
SMILESCN1CC2CN(C)CC(C1)C2=O
InChIInChI=1S/C9H16N2O/c1-10-3-7-5-11(2)6-8(4-10)9(7)12/h7-8H,3-6H2,1-2H3
InChIKeyCWRKZBVVWVRVMS-UHFFFAOYSA-N
MW168.24 g/mol
LogP-0.32
Rot. Bonds

About 3,7-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one

3,7-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one (PubChem CID 546959) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 3,7-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one.

Molecular Properties

Compound Name3,7-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one
PubChem CID546959
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name3,7-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one
SMILESCN1CC2CN(C)CC(C1)C2=O
InChIInChI=1S/C9H16N2O/c1-10-3-7-5-11(2)6-8(4-10)9(7)12/h7-8H,3-6H2,1-2H3
InChIKeyCWRKZBVVWVRVMS-UHFFFAOYSA-N
XLogP-0.32
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 5-0.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one?
The IUPAC name of 3,7-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one (CID 546959) is 3,7-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one.
What is the SMILES notation for 3,7-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one?
The canonical SMILES for 3,7-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one is CN1CC2CN(C)CC(C1)C2=O.
What is the InChIKey of 3,7-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one?
The InChIKey is CWRKZBVVWVRVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-10-3-7-5-11(2)6-8(4-10)9(7)12/h7-8H,3-6H2,1-2H3.
What are the key properties of 3,7-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one?
3,7-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one has a molecular weight of 168.24 g/mol, XLogP of -0.32, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one is sourced from PubChem (CID 546959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).