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

C6H9NO2 — CID 22084788

IUPAC5-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
SMILESCN1CC2CC1C(=O)O2
InChIInChI=1S/C6H9NO2/c1-7-3-4-2-5(7)6(8)9-4/h4-5H,2-3H2,1H3
InChIKeyXEDUYRDTPZWORZ-UHFFFAOYSA-N
MW127.14 g/mol
LogP-0.38
Rot. Bonds

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

5-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one (PubChem CID 22084788) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is 5-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name5-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
PubChem CID22084788
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Name5-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
SMILESCN1CC2CC1C(=O)O2
InChIInChI=1S/C6H9NO2/c1-7-3-4-2-5(7)6(8)9-4/h4-5H,2-3H2,1H3
InChIKeyXEDUYRDTPZWORZ-UHFFFAOYSA-N
XLogP-0.38
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 5-0.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The IUPAC name of 5-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one (CID 22084788) is 5-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for 5-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for 5-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one is CN1CC2CC1C(=O)O2.
What is the InChIKey of 5-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The InChIKey is XEDUYRDTPZWORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2/c1-7-3-4-2-5(7)6(8)9-4/h4-5H,2-3H2,1H3.
What are the key properties of 5-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
5-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one has a molecular weight of 127.14 g/mol, XLogP of -0.38, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 22084788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).