3-azabicyclo[3.1.1]heptan-2-one

C6H9NO — CID 73425066

IUPAC3-azabicyclo[3.1.1]heptan-2-one
SMILESO=C1NCC2CC1C2
InChIInChI=1S/C6H9NO/c8-6-5-1-4(2-5)3-7-6/h4-5H,1-3H2,(H,7,8)
InChIKeyGVCMHUXWDUDOFA-UHFFFAOYSA-N
MW111.14 g/mol
LogP0.14
Rot. Bonds

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

3-azabicyclo[3.1.1]heptan-2-one (PubChem CID 73425066) has the molecular formula C6H9NO and a molecular weight of 111.14 g/mol. Its IUPAC name is 3-azabicyclo[3.1.1]heptan-2-one.

Molecular Properties

Compound Name3-azabicyclo[3.1.1]heptan-2-one
PubChem CID73425066
Molecular FormulaC6H9NO
Molecular Weight111.14 g/mol
Exact Mass111.07
IUPAC Name3-azabicyclo[3.1.1]heptan-2-one
SMILESO=C1NCC2CC1C2
InChIInChI=1S/C6H9NO/c8-6-5-1-4(2-5)3-7-6/h4-5H,1-3H2,(H,7,8)
InChIKeyGVCMHUXWDUDOFA-UHFFFAOYSA-N
XLogP0.14
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 ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-Methylpiperidin-2-one
CID 107169
5-Methylpiperidin-2-one
CID 10877083
Ketone, piperidino 3-piperidyl
CID 218422
3,5-Dimethyl-2-piperidinone
CID 22670722
2-Azabicyclo(3.1.1)heptan-3-one
CID 123801229
(3s)-Piperidin-3-Yl(Piperidin-1-Yl)methanone
CID 1532247
1-(Piperidin-4-ylmethyl)piperidin-2-one
CID 4712033
1-Azoniabicyclo[2.2.2]octan-2-one
CID 102187490
5-(Aminomethyl)piperidin-2-one
CID 10749203
(R,S)-3-Methyl-piperidin-2-one
CID 6931963
(3S,5S)-3,5-dimethylpiperidin-2-one
CID 93510998
(3r)-Piperidin-3-Yl(Piperidin-1-Yl)methanone
CID 1532248

Frequently Asked Questions

What is the IUPAC name of 3-azabicyclo[3.1.1]heptan-2-one?
The IUPAC name of 3-azabicyclo[3.1.1]heptan-2-one (CID 73425066) is 3-azabicyclo[3.1.1]heptan-2-one.
What is the SMILES notation for 3-azabicyclo[3.1.1]heptan-2-one?
The canonical SMILES for 3-azabicyclo[3.1.1]heptan-2-one is O=C1NCC2CC1C2.
What is the InChIKey of 3-azabicyclo[3.1.1]heptan-2-one?
The InChIKey is GVCMHUXWDUDOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO/c8-6-5-1-4(2-5)3-7-6/h4-5H,1-3H2,(H,7,8).
What are the key properties of 3-azabicyclo[3.1.1]heptan-2-one?
3-azabicyclo[3.1.1]heptan-2-one has a molecular weight of 111.14 g/mol, XLogP of 0.14, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azabicyclo[3.1.1]heptan-2-one is sourced from PubChem (CID 73425066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).