1-(2-oxa-3-azabicyclo[2.2.1]hept-5-en-3-yl)ethanone

C7H9NO2 — CID 12693619

IUPAC1-(2-oxa-3-azabicyclo[2.2.1]hept-5-en-3-yl)ethanone
SMILESCC(=O)N1OC2C=CC1C2
InChIInChI=1S/C7H9NO2/c1-5(9)8-6-2-3-7(4-6)10-8/h2-3,6-7H,4H2,1H3
InChIKeyGUDXSGDGGHLJMU-UHFFFAOYSA-N
MW139.15 g/mol
LogP0.48
Rot. Bonds

About 1-(2-oxa-3-azabicyclo[2.2.1]hept-5-en-3-yl)ethanone

1-(2-oxa-3-azabicyclo[2.2.1]hept-5-en-3-yl)ethanone (PubChem CID 12693619) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is 1-(2-oxa-3-azabicyclo[2.2.1]hept-5-en-3-yl)ethanone.

Molecular Properties

Compound Name1-(2-oxa-3-azabicyclo[2.2.1]hept-5-en-3-yl)ethanone
PubChem CID12693619
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name1-(2-oxa-3-azabicyclo[2.2.1]hept-5-en-3-yl)ethanone
SMILESCC(=O)N1OC2C=CC1C2
InChIInChI=1S/C7H9NO2/c1-5(9)8-6-2-3-7(4-6)10-8/h2-3,6-7H,4H2,1H3
InChIKeyGUDXSGDGGHLJMU-UHFFFAOYSA-N
XLogP0.48
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-oxa-3-azabicyclo[2.2.1]hept-5-en-3-yl)ethanone?
The IUPAC name of 1-(2-oxa-3-azabicyclo[2.2.1]hept-5-en-3-yl)ethanone (CID 12693619) is 1-(2-oxa-3-azabicyclo[2.2.1]hept-5-en-3-yl)ethanone.
What is the SMILES notation for 1-(2-oxa-3-azabicyclo[2.2.1]hept-5-en-3-yl)ethanone?
The canonical SMILES for 1-(2-oxa-3-azabicyclo[2.2.1]hept-5-en-3-yl)ethanone is CC(=O)N1OC2C=CC1C2.
What is the InChIKey of 1-(2-oxa-3-azabicyclo[2.2.1]hept-5-en-3-yl)ethanone?
The InChIKey is GUDXSGDGGHLJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2/c1-5(9)8-6-2-3-7(4-6)10-8/h2-3,6-7H,4H2,1H3.
What are the key properties of 1-(2-oxa-3-azabicyclo[2.2.1]hept-5-en-3-yl)ethanone?
1-(2-oxa-3-azabicyclo[2.2.1]hept-5-en-3-yl)ethanone has a molecular weight of 139.15 g/mol, XLogP of 0.48, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-oxa-3-azabicyclo[2.2.1]hept-5-en-3-yl)ethanone is sourced from PubChem (CID 12693619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).