1-acetyl-2-azabicyclo[2.2.1]hept-5-en-3-one

C8H9NO2 — CID 23496772

IUPAC1-acetyl-2-azabicyclo[2.2.1]hept-5-en-3-one
SMILESCC(=O)C12C=CC(C1)C(=O)N2
InChIInChI=1S/C8H9NO2/c1-5(10)8-3-2-6(4-8)7(11)9-8/h2-3,6H,4H2,1H3,(H,9,11)
InChIKeyZZUSAEMKDSWBJX-UHFFFAOYSA-N
MW151.16 g/mol
LogP0.02
Rot. Bonds1

About 1-acetyl-2-azabicyclo[2.2.1]hept-5-en-3-one

1-acetyl-2-azabicyclo[2.2.1]hept-5-en-3-one (PubChem CID 23496772) has the molecular formula C8H9NO2 and a molecular weight of 151.16 g/mol. Its IUPAC name is 1-acetyl-2-azabicyclo[2.2.1]hept-5-en-3-one.

Molecular Properties

Compound Name1-acetyl-2-azabicyclo[2.2.1]hept-5-en-3-one
PubChem CID23496772
Molecular FormulaC8H9NO2
Molecular Weight151.16 g/mol
Exact Mass151.06
IUPAC Name1-acetyl-2-azabicyclo[2.2.1]hept-5-en-3-one
SMILESCC(=O)C12C=CC(C1)C(=O)N2
InChIInChI=1S/C8H9NO2/c1-5(10)8-3-2-6(4-8)7(11)9-8/h2-3,6H,4H2,1H3,(H,9,11)
InChIKeyZZUSAEMKDSWBJX-UHFFFAOYSA-N
XLogP0.02
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.16
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-acetyl-2-azabicyclo[2.2.1]hept-5-en-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-2-azabicyclo[2.2.1]hept-5-en-3-one?
The IUPAC name of 1-acetyl-2-azabicyclo[2.2.1]hept-5-en-3-one (CID 23496772) is 1-acetyl-2-azabicyclo[2.2.1]hept-5-en-3-one.
What is the SMILES notation for 1-acetyl-2-azabicyclo[2.2.1]hept-5-en-3-one?
The canonical SMILES for 1-acetyl-2-azabicyclo[2.2.1]hept-5-en-3-one is CC(=O)C12C=CC(C1)C(=O)N2.
What is the InChIKey of 1-acetyl-2-azabicyclo[2.2.1]hept-5-en-3-one?
The InChIKey is ZZUSAEMKDSWBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2/c1-5(10)8-3-2-6(4-8)7(11)9-8/h2-3,6H,4H2,1H3,(H,9,11).
What are the key properties of 1-acetyl-2-azabicyclo[2.2.1]hept-5-en-3-one?
1-acetyl-2-azabicyclo[2.2.1]hept-5-en-3-one has a molecular weight of 151.16 g/mol, XLogP of 0.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-2-azabicyclo[2.2.1]hept-5-en-3-one is sourced from PubChem (CID 23496772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).