4-(4-chlorophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C16H14ClNO2 — CID 2854579

IUPAC4-(4-chlorophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(CC3)C2C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C16H14ClNO2/c17-11-5-7-12(8-6-11)18-15(19)13-9-1-2-10(4-3-9)14(13)16(18)20/h1-2,5-10,13-14H,3-4H2
InChIKeyGKNXOIQWUMCVKG-UHFFFAOYSA-N
MW287.75 g/mol
LogP3.04
Rot. Bonds1

About 4-(4-chlorophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

4-(4-chlorophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 2854579) has the molecular formula C16H14ClNO2 and a molecular weight of 287.75 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-(4-chlorophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID2854579
Molecular FormulaC16H14ClNO2
Molecular Weight287.75 g/mol
Exact Mass287.07
IUPAC Name4-(4-chlorophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(CC3)C2C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C16H14ClNO2/c17-11-5-7-12(8-6-11)18-15(19)13-9-1-2-10(4-3-9)14(13)16(18)20/h1-2,5-10,13-14H,3-4H2
InChIKeyGKNXOIQWUMCVKG-UHFFFAOYSA-N
XLogP3.04
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 53.04
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'}

Analyze 4-(4-chlorophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of 4-(4-chlorophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 2854579) is 4-(4-chlorophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for 4-(4-chlorophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for 4-(4-chlorophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is O=C1C2C3C=CC(CC3)C2C(=O)N1c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is GKNXOIQWUMCVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO2/c17-11-5-7-12(8-6-11)18-15(19)13-9-1-2-10(4-3-9)14(13)16(18)20/h1-2,5-10,13-14H,3-4H2.
What are the key properties of 4-(4-chlorophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
4-(4-chlorophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 287.75 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 2854579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).