2-azabicyclo[2.2.1]heptan-6-one

C6H9NO — CID 58165401

IUPAC2-azabicyclo[2.2.1]heptan-6-one
SMILESO=C1CC2CNC1C2
InChIInChI=1S/C6H9NO/c8-6-2-4-1-5(6)7-3-4/h4-5,7H,1-3H2
InChIKeyROZGWGHLSLNCCS-UHFFFAOYSA-N
MW111.14 g/mol
LogP-0.06
Rot. Bonds

About 2-azabicyclo[2.2.1]heptan-6-one

2-azabicyclo[2.2.1]heptan-6-one (PubChem CID 58165401) has the molecular formula C6H9NO and a molecular weight of 111.14 g/mol. Its IUPAC name is 2-azabicyclo[2.2.1]heptan-6-one.

Molecular Properties

Compound Name2-azabicyclo[2.2.1]heptan-6-one
PubChem CID58165401
Molecular FormulaC6H9NO
Molecular Weight111.14 g/mol
Exact Mass111.07
IUPAC Name2-azabicyclo[2.2.1]heptan-6-one
SMILESO=C1CC2CNC1C2
InChIInChI=1S/C6H9NO/c8-6-2-4-1-5(6)7-3-4/h4-5,7H,1-3H2
InChIKeyROZGWGHLSLNCCS-UHFFFAOYSA-N
XLogP-0.06
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.14
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-azabicyclo[2.2.1]heptan-6-one?
The IUPAC name of 2-azabicyclo[2.2.1]heptan-6-one (CID 58165401) is 2-azabicyclo[2.2.1]heptan-6-one.
What is the SMILES notation for 2-azabicyclo[2.2.1]heptan-6-one?
The canonical SMILES for 2-azabicyclo[2.2.1]heptan-6-one is O=C1CC2CNC1C2.
What is the InChIKey of 2-azabicyclo[2.2.1]heptan-6-one?
The InChIKey is ROZGWGHLSLNCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO/c8-6-2-4-1-5(6)7-3-4/h4-5,7H,1-3H2.
What are the key properties of 2-azabicyclo[2.2.1]heptan-6-one?
2-azabicyclo[2.2.1]heptan-6-one has a molecular weight of 111.14 g/mol, XLogP of -0.06, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azabicyclo[2.2.1]heptan-6-one is sourced from PubChem (CID 58165401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).