5-acetyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one

C7H9NO3 — CID 5248388

IUPAC5-acetyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
SMILESCC(=O)N1CC2CC1C(=O)O2
InChIInChI=1S/C7H9NO3/c1-4(9)8-3-5-2-6(8)7(10)11-5/h5-6H,2-3H2,1H3
InChIKeyKIUKBUPLLOSEFY-UHFFFAOYSA-N
MW155.15 g/mol
LogP-0.47
Rot. Bonds

About 5-acetyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one

5-acetyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one (PubChem CID 5248388) has the molecular formula C7H9NO3 and a molecular weight of 155.15 g/mol. Its IUPAC name is 5-acetyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name5-acetyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
PubChem CID5248388
Molecular FormulaC7H9NO3
Molecular Weight155.15 g/mol
Exact Mass155.06
IUPAC Name5-acetyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
SMILESCC(=O)N1CC2CC1C(=O)O2
InChIInChI=1S/C7H9NO3/c1-4(9)8-3-5-2-6(8)7(10)11-5/h5-6H,2-3H2,1H3
InChIKeyKIUKBUPLLOSEFY-UHFFFAOYSA-N
XLogP-0.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.15
LogP ≤ 5-0.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The IUPAC name of 5-acetyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one (CID 5248388) is 5-acetyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for 5-acetyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for 5-acetyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one is CC(=O)N1CC2CC1C(=O)O2.
What is the InChIKey of 5-acetyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The InChIKey is KIUKBUPLLOSEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3/c1-4(9)8-3-5-2-6(8)7(10)11-5/h5-6H,2-3H2,1H3.
What are the key properties of 5-acetyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
5-acetyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one has a molecular weight of 155.15 g/mol, XLogP of -0.47, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 5248388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).