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

C8H9NO2 — CID 11355578

IUPAC2-acetyl-2-azabicyclo[2.2.1]hept-5-en-3-one
SMILESCC(=O)N1C(=O)C2C=CC1C2
InChIInChI=1S/C8H9NO2/c1-5(10)9-7-3-2-6(4-7)8(9)11/h2-3,6-7H,4H2,1H3
InChIKeyZUMZWQHPSXZHBQ-UHFFFAOYSA-N
MW151.16 g/mol
LogP0.32
Rot. Bonds

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

2-acetyl-2-azabicyclo[2.2.1]hept-5-en-3-one (PubChem CID 11355578) has the molecular formula C8H9NO2 and a molecular weight of 151.16 g/mol. Its IUPAC name is 2-acetyl-2-azabicyclo[2.2.1]hept-5-en-3-one.

Molecular Properties

Compound Name2-acetyl-2-azabicyclo[2.2.1]hept-5-en-3-one
PubChem CID11355578
Molecular FormulaC8H9NO2
Molecular Weight151.16 g/mol
Exact Mass151.06
IUPAC Name2-acetyl-2-azabicyclo[2.2.1]hept-5-en-3-one
SMILESCC(=O)N1C(=O)C2C=CC1C2
InChIInChI=1S/C8H9NO2/c1-5(10)9-7-3-2-6(4-7)8(9)11/h2-3,6-7H,4H2,1H3
InChIKeyZUMZWQHPSXZHBQ-UHFFFAOYSA-N
XLogP0.32
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.16
LogP ≤ 50.32
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 2-acetyl-2-azabicyclo[2.2.1]hept-5-en-3-one?
The IUPAC name of 2-acetyl-2-azabicyclo[2.2.1]hept-5-en-3-one (CID 11355578) is 2-acetyl-2-azabicyclo[2.2.1]hept-5-en-3-one.
What is the SMILES notation for 2-acetyl-2-azabicyclo[2.2.1]hept-5-en-3-one?
The canonical SMILES for 2-acetyl-2-azabicyclo[2.2.1]hept-5-en-3-one is CC(=O)N1C(=O)C2C=CC1C2.
What is the InChIKey of 2-acetyl-2-azabicyclo[2.2.1]hept-5-en-3-one?
The InChIKey is ZUMZWQHPSXZHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2/c1-5(10)9-7-3-2-6(4-7)8(9)11/h2-3,6-7H,4H2,1H3.
What are the key properties of 2-acetyl-2-azabicyclo[2.2.1]hept-5-en-3-one?
2-acetyl-2-azabicyclo[2.2.1]hept-5-en-3-one has a molecular weight of 151.16 g/mol, XLogP of 0.32, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-2-azabicyclo[2.2.1]hept-5-en-3-one is sourced from PubChem (CID 11355578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).