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

C9H11NO2 — CID 22673281

IUPAC2-propanoyl-2-azabicyclo[2.2.1]hept-5-en-3-one
SMILESCCC(=O)N1C(=O)C2C=CC1C2
InChIInChI=1S/C9H11NO2/c1-2-8(11)10-7-4-3-6(5-7)9(10)12/h3-4,6-7H,2,5H2,1H3
InChIKeyFJAIWBKTJGTXFY-UHFFFAOYSA-N
MW165.19 g/mol
LogP0.71
Rot. Bonds1

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

2-propanoyl-2-azabicyclo[2.2.1]hept-5-en-3-one (PubChem CID 22673281) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 2-propanoyl-2-azabicyclo[2.2.1]hept-5-en-3-one.

Molecular Properties

Compound Name2-propanoyl-2-azabicyclo[2.2.1]hept-5-en-3-one
PubChem CID22673281
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name2-propanoyl-2-azabicyclo[2.2.1]hept-5-en-3-one
SMILESCCC(=O)N1C(=O)C2C=CC1C2
InChIInChI=1S/C9H11NO2/c1-2-8(11)10-7-4-3-6(5-7)9(10)12/h3-4,6-7H,2,5H2,1H3
InChIKeyFJAIWBKTJGTXFY-UHFFFAOYSA-N
XLogP0.71
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 50.71
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-propanoyl-2-azabicyclo[2.2.1]hept-5-en-3-one?
The IUPAC name of 2-propanoyl-2-azabicyclo[2.2.1]hept-5-en-3-one (CID 22673281) is 2-propanoyl-2-azabicyclo[2.2.1]hept-5-en-3-one.
What is the SMILES notation for 2-propanoyl-2-azabicyclo[2.2.1]hept-5-en-3-one?
The canonical SMILES for 2-propanoyl-2-azabicyclo[2.2.1]hept-5-en-3-one is CCC(=O)N1C(=O)C2C=CC1C2.
What is the InChIKey of 2-propanoyl-2-azabicyclo[2.2.1]hept-5-en-3-one?
The InChIKey is FJAIWBKTJGTXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c1-2-8(11)10-7-4-3-6(5-7)9(10)12/h3-4,6-7H,2,5H2,1H3.
What are the key properties of 2-propanoyl-2-azabicyclo[2.2.1]hept-5-en-3-one?
2-propanoyl-2-azabicyclo[2.2.1]hept-5-en-3-one has a molecular weight of 165.19 g/mol, XLogP of 0.71, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propanoyl-2-azabicyclo[2.2.1]hept-5-en-3-one is sourced from PubChem (CID 22673281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).