4-methyl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C11H13NO2 — CID 4557670

IUPAC4-methyl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCN1C(=O)C2C3C=CC(CC3)C2C1=O
InChIInChI=1S/C11H13NO2/c1-12-10(13)8-6-2-3-7(5-4-6)9(8)11(12)14/h2-3,6-9H,4-5H2,1H3
InChIKeyRLJWNHYAZXPZFE-UHFFFAOYSA-N
MW191.23 g/mol
LogP0.81
Rot. Bonds

About 4-methyl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

4-methyl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 4557670) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 4-methyl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-methyl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID4557670
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name4-methyl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCN1C(=O)C2C3C=CC(CC3)C2C1=O
InChIInChI=1S/C11H13NO2/c1-12-10(13)8-6-2-3-7(5-4-6)9(8)11(12)14/h2-3,6-9H,4-5H2,1H3
InChIKeyRLJWNHYAZXPZFE-UHFFFAOYSA-N
XLogP0.81
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of 4-methyl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 4557670) is 4-methyl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for 4-methyl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for 4-methyl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is CN1C(=O)C2C3C=CC(CC3)C2C1=O.
What is the InChIKey of 4-methyl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is RLJWNHYAZXPZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-12-10(13)8-6-2-3-7(5-4-6)9(8)11(12)14/h2-3,6-9H,4-5H2,1H3.
What are the key properties of 4-methyl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
4-methyl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 191.23 g/mol, XLogP of 0.81, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 4557670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).