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

C11H11NO — CID 12773181

IUPAC2-methyl-2-azatricyclo[5.2.2.01,5]undeca-4,8,10-trien-3-one
SMILESCN1C(=O)C=C2CC3C=CC21C=C3
InChIInChI=1S/C11H11NO/c1-12-10(13)7-9-6-8-2-4-11(9,12)5-3-8/h2-5,7-8H,6H2,1H3
InChIKeyMNYYUIQDOAXLTK-UHFFFAOYSA-N
MW173.21 g/mol
LogP1.27
Rot. Bonds

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

2-methyl-2-azatricyclo[5.2.2.01,5]undeca-4,8,10-trien-3-one (PubChem CID 12773181) has the molecular formula C11H11NO and a molecular weight of 173.21 g/mol. Its IUPAC name is 2-methyl-2-azatricyclo[5.2.2.01,5]undeca-4,8,10-trien-3-one.

Molecular Properties

Compound Name2-methyl-2-azatricyclo[5.2.2.01,5]undeca-4,8,10-trien-3-one
PubChem CID12773181
Molecular FormulaC11H11NO
Molecular Weight173.21 g/mol
Exact Mass173.08
IUPAC Name2-methyl-2-azatricyclo[5.2.2.01,5]undeca-4,8,10-trien-3-one
SMILESCN1C(=O)C=C2CC3C=CC21C=C3
InChIInChI=1S/C11H11NO/c1-12-10(13)7-9-6-8-2-4-11(9,12)5-3-8/h2-5,7-8H,6H2,1H3
InChIKeyMNYYUIQDOAXLTK-UHFFFAOYSA-N
XLogP1.27
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 51.27
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-methyl-2-azatricyclo[5.2.2.01,5]undeca-4,8,10-trien-3-one?
The IUPAC name of 2-methyl-2-azatricyclo[5.2.2.01,5]undeca-4,8,10-trien-3-one (CID 12773181) is 2-methyl-2-azatricyclo[5.2.2.01,5]undeca-4,8,10-trien-3-one.
What is the SMILES notation for 2-methyl-2-azatricyclo[5.2.2.01,5]undeca-4,8,10-trien-3-one?
The canonical SMILES for 2-methyl-2-azatricyclo[5.2.2.01,5]undeca-4,8,10-trien-3-one is CN1C(=O)C=C2CC3C=CC21C=C3.
What is the InChIKey of 2-methyl-2-azatricyclo[5.2.2.01,5]undeca-4,8,10-trien-3-one?
The InChIKey is MNYYUIQDOAXLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO/c1-12-10(13)7-9-6-8-2-4-11(9,12)5-3-8/h2-5,7-8H,6H2,1H3.
What are the key properties of 2-methyl-2-azatricyclo[5.2.2.01,5]undeca-4,8,10-trien-3-one?
2-methyl-2-azatricyclo[5.2.2.01,5]undeca-4,8,10-trien-3-one has a molecular weight of 173.21 g/mol, XLogP of 1.27, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-azatricyclo[5.2.2.01,5]undeca-4,8,10-trien-3-one is sourced from PubChem (CID 12773181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).