7-azabicyclo[4.2.0]oct-4-en-8-one

C7H9NO — CID 10197678

IUPAC7-azabicyclo[4.2.0]oct-4-en-8-one
SMILESO=C1NC2C=CCCC12
InChIInChI=1S/C7H9NO/c9-7-5-3-1-2-4-6(5)8-7/h2,4-6H,1,3H2,(H,8,9)
InChIKeyZICVDPIJTAJVJA-UHFFFAOYSA-N
MW123.15 g/mol
LogP0.45
Rot. Bonds

About 7-azabicyclo[4.2.0]oct-4-en-8-one

7-azabicyclo[4.2.0]oct-4-en-8-one (PubChem CID 10197678) has the molecular formula C7H9NO and a molecular weight of 123.15 g/mol. Its IUPAC name is 7-azabicyclo[4.2.0]oct-4-en-8-one.

Molecular Properties

Compound Name7-azabicyclo[4.2.0]oct-4-en-8-one
PubChem CID10197678
Molecular FormulaC7H9NO
Molecular Weight123.15 g/mol
Exact Mass123.07
IUPAC Name7-azabicyclo[4.2.0]oct-4-en-8-one
SMILESO=C1NC2C=CCCC12
InChIInChI=1S/C7H9NO/c9-7-5-3-1-2-4-6(5)8-7/h2,4-6H,1,3H2,(H,8,9)
InChIKeyZICVDPIJTAJVJA-UHFFFAOYSA-N
XLogP0.45
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.15
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 7-azabicyclo[4.2.0]oct-4-en-8-one?
The IUPAC name of 7-azabicyclo[4.2.0]oct-4-en-8-one (CID 10197678) is 7-azabicyclo[4.2.0]oct-4-en-8-one.
What is the SMILES notation for 7-azabicyclo[4.2.0]oct-4-en-8-one?
The canonical SMILES for 7-azabicyclo[4.2.0]oct-4-en-8-one is O=C1NC2C=CCCC12.
What is the InChIKey of 7-azabicyclo[4.2.0]oct-4-en-8-one?
The InChIKey is ZICVDPIJTAJVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO/c9-7-5-3-1-2-4-6(5)8-7/h2,4-6H,1,3H2,(H,8,9).
What are the key properties of 7-azabicyclo[4.2.0]oct-4-en-8-one?
7-azabicyclo[4.2.0]oct-4-en-8-one has a molecular weight of 123.15 g/mol, XLogP of 0.45, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-azabicyclo[4.2.0]oct-4-en-8-one is sourced from PubChem (CID 10197678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).