2-prop-2-enyl-2-azatricyclo[5.2.2.01,5]undeca-4,8,10-trien-3-one

C13H13NO — CID 102592894

IUPAC2-prop-2-enyl-2-azatricyclo[5.2.2.01,5]undeca-4,8,10-trien-3-one
SMILESC=CCN1C(=O)C=C2CC3C=CC21C=C3
InChIInChI=1S/C13H13NO/c1-2-7-14-12(15)9-11-8-10-3-5-13(11,14)6-4-10/h2-6,9-10H,1,7-8H2
InChIKeyUEBQRGBBFYTIPT-UHFFFAOYSA-N
MW199.25 g/mol
LogP1.83
Rot. Bonds2

About 2-prop-2-enyl-2-azatricyclo[5.2.2.01,5]undeca-4,8,10-trien-3-one

2-prop-2-enyl-2-azatricyclo[5.2.2.01,5]undeca-4,8,10-trien-3-one (PubChem CID 102592894) has the molecular formula C13H13NO and a molecular weight of 199.25 g/mol. Its IUPAC name is 2-prop-2-enyl-2-azatricyclo[5.2.2.01,5]undeca-4,8,10-trien-3-one.

Molecular Properties

Compound Name2-prop-2-enyl-2-azatricyclo[5.2.2.01,5]undeca-4,8,10-trien-3-one
PubChem CID102592894
Molecular FormulaC13H13NO
Molecular Weight199.25 g/mol
Exact Mass199.10
IUPAC Name2-prop-2-enyl-2-azatricyclo[5.2.2.01,5]undeca-4,8,10-trien-3-one
SMILESC=CCN1C(=O)C=C2CC3C=CC21C=C3
InChIInChI=1S/C13H13NO/c1-2-7-14-12(15)9-11-8-10-3-5-13(11,14)6-4-10/h2-6,9-10H,1,7-8H2
InChIKeyUEBQRGBBFYTIPT-UHFFFAOYSA-N
XLogP1.83
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.83
H-Bond Donors ≤ 50
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 2-prop-2-enyl-2-azatricyclo[5.2.2.01,5]undeca-4,8,10-trien-3-one?
The IUPAC name of 2-prop-2-enyl-2-azatricyclo[5.2.2.01,5]undeca-4,8,10-trien-3-one (CID 102592894) is 2-prop-2-enyl-2-azatricyclo[5.2.2.01,5]undeca-4,8,10-trien-3-one.
What is the SMILES notation for 2-prop-2-enyl-2-azatricyclo[5.2.2.01,5]undeca-4,8,10-trien-3-one?
The canonical SMILES for 2-prop-2-enyl-2-azatricyclo[5.2.2.01,5]undeca-4,8,10-trien-3-one is C=CCN1C(=O)C=C2CC3C=CC21C=C3.
What is the InChIKey of 2-prop-2-enyl-2-azatricyclo[5.2.2.01,5]undeca-4,8,10-trien-3-one?
The InChIKey is UEBQRGBBFYTIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO/c1-2-7-14-12(15)9-11-8-10-3-5-13(11,14)6-4-10/h2-6,9-10H,1,7-8H2.
What are the key properties of 2-prop-2-enyl-2-azatricyclo[5.2.2.01,5]undeca-4,8,10-trien-3-one?
2-prop-2-enyl-2-azatricyclo[5.2.2.01,5]undeca-4,8,10-trien-3-one has a molecular weight of 199.25 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enyl-2-azatricyclo[5.2.2.01,5]undeca-4,8,10-trien-3-one is sourced from PubChem (CID 102592894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).