9-oxa-3-azabicyclo[4.2.1]non-7-en-4-one

C7H9NO2 — CID 55286702

IUPAC9-oxa-3-azabicyclo[4.2.1]non-7-en-4-one
SMILESO=C1CC2C=CC(CN1)O2
InChIInChI=1S/C7H9NO2/c9-7-3-5-1-2-6(10-5)4-8-7/h1-2,5-6H,3-4H2,(H,8,9)
InChIKeyWGJKSEAXVSBPBM-UHFFFAOYSA-N
MW139.15 g/mol
LogP-0.17
Rot. Bonds

About 9-oxa-3-azabicyclo[4.2.1]non-7-en-4-one

9-oxa-3-azabicyclo[4.2.1]non-7-en-4-one (PubChem CID 55286702) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is 9-oxa-3-azabicyclo[4.2.1]non-7-en-4-one.

Molecular Properties

Compound Name9-oxa-3-azabicyclo[4.2.1]non-7-en-4-one
PubChem CID55286702
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name9-oxa-3-azabicyclo[4.2.1]non-7-en-4-one
SMILESO=C1CC2C=CC(CN1)O2
InChIInChI=1S/C7H9NO2/c9-7-3-5-1-2-6(10-5)4-8-7/h1-2,5-6H,3-4H2,(H,8,9)
InChIKeyWGJKSEAXVSBPBM-UHFFFAOYSA-N
XLogP-0.17
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
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 9-oxa-3-azabicyclo[4.2.1]non-7-en-4-one?
The IUPAC name of 9-oxa-3-azabicyclo[4.2.1]non-7-en-4-one (CID 55286702) is 9-oxa-3-azabicyclo[4.2.1]non-7-en-4-one.
What is the SMILES notation for 9-oxa-3-azabicyclo[4.2.1]non-7-en-4-one?
The canonical SMILES for 9-oxa-3-azabicyclo[4.2.1]non-7-en-4-one is O=C1CC2C=CC(CN1)O2.
What is the InChIKey of 9-oxa-3-azabicyclo[4.2.1]non-7-en-4-one?
The InChIKey is WGJKSEAXVSBPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2/c9-7-3-5-1-2-6(10-5)4-8-7/h1-2,5-6H,3-4H2,(H,8,9).
What are the key properties of 9-oxa-3-azabicyclo[4.2.1]non-7-en-4-one?
9-oxa-3-azabicyclo[4.2.1]non-7-en-4-one has a molecular weight of 139.15 g/mol, XLogP of -0.17, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-oxa-3-azabicyclo[4.2.1]non-7-en-4-one is sourced from PubChem (CID 55286702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).