2-azabicyclo[3.1.1]heptan-3-one

C6H9NO — CID 123801229

IUPAC2-azabicyclo[3.1.1]heptan-3-one
SMILESO=C1CC2CC(C2)N1
InChIInChI=1S/C6H9NO/c8-6-3-4-1-5(2-4)7-6/h4-5H,1-3H2,(H,7,8)
InChIKeyQOGQFBSFEMANBC-UHFFFAOYSA-N
MW111.14 g/mol
LogP0.28
Rot. Bonds

About 2-azabicyclo[3.1.1]heptan-3-one

2-azabicyclo[3.1.1]heptan-3-one (PubChem CID 123801229) has the molecular formula C6H9NO and a molecular weight of 111.14 g/mol. Its IUPAC name is 2-azabicyclo[3.1.1]heptan-3-one.

Molecular Properties

Compound Name2-azabicyclo[3.1.1]heptan-3-one
PubChem CID123801229
Molecular FormulaC6H9NO
Molecular Weight111.14 g/mol
Exact Mass111.07
IUPAC Name2-azabicyclo[3.1.1]heptan-3-one
SMILESO=C1CC2CC(C2)N1
InChIInChI=1S/C6H9NO/c8-6-3-4-1-5(2-4)7-6/h4-5H,1-3H2,(H,7,8)
InChIKeyQOGQFBSFEMANBC-UHFFFAOYSA-N
XLogP0.28
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.14
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-azabicyclo[3.1.1]heptan-3-one?
The IUPAC name of 2-azabicyclo[3.1.1]heptan-3-one (CID 123801229) is 2-azabicyclo[3.1.1]heptan-3-one.
What is the SMILES notation for 2-azabicyclo[3.1.1]heptan-3-one?
The canonical SMILES for 2-azabicyclo[3.1.1]heptan-3-one is O=C1CC2CC(C2)N1.
What is the InChIKey of 2-azabicyclo[3.1.1]heptan-3-one?
The InChIKey is QOGQFBSFEMANBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO/c8-6-3-4-1-5(2-4)7-6/h4-5H,1-3H2,(H,7,8).
What are the key properties of 2-azabicyclo[3.1.1]heptan-3-one?
2-azabicyclo[3.1.1]heptan-3-one has a molecular weight of 111.14 g/mol, XLogP of 0.28, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azabicyclo[3.1.1]heptan-3-one is sourced from PubChem (CID 123801229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).