6-methyl-1-azabicyclo[2.2.2]octan-3-one

C8H13NO — CID 14869403

IUPAC6-methyl-1-azabicyclo[2.2.2]octan-3-one
SMILESCC1CC2CCN1CC2=O
InChIInChI=1S/C8H13NO/c1-6-4-7-2-3-9(6)5-8(7)10/h6-7H,2-5H2,1H3
InChIKeyBSRRQSMLTLAELI-UHFFFAOYSA-N
MW139.20 g/mol
LogP0.67
Rot. Bonds

About 6-methyl-1-azabicyclo[2.2.2]octan-3-one

6-methyl-1-azabicyclo[2.2.2]octan-3-one (PubChem CID 14869403) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 6-methyl-1-azabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name6-methyl-1-azabicyclo[2.2.2]octan-3-one
PubChem CID14869403
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name6-methyl-1-azabicyclo[2.2.2]octan-3-one
SMILESCC1CC2CCN1CC2=O
InChIInChI=1S/C8H13NO/c1-6-4-7-2-3-9(6)5-8(7)10/h6-7H,2-5H2,1H3
InChIKeyBSRRQSMLTLAELI-UHFFFAOYSA-N
XLogP0.67
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-azabicyclo[2.2.2]octan-3-one?
The IUPAC name of 6-methyl-1-azabicyclo[2.2.2]octan-3-one (CID 14869403) is 6-methyl-1-azabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for 6-methyl-1-azabicyclo[2.2.2]octan-3-one?
The canonical SMILES for 6-methyl-1-azabicyclo[2.2.2]octan-3-one is CC1CC2CCN1CC2=O.
What is the InChIKey of 6-methyl-1-azabicyclo[2.2.2]octan-3-one?
The InChIKey is BSRRQSMLTLAELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO/c1-6-4-7-2-3-9(6)5-8(7)10/h6-7H,2-5H2,1H3.
What are the key properties of 6-methyl-1-azabicyclo[2.2.2]octan-3-one?
6-methyl-1-azabicyclo[2.2.2]octan-3-one has a molecular weight of 139.20 g/mol, XLogP of 0.67, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-azabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 14869403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).