4-(3-chlorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione

C16H14ClNO3 — CID 68542054

IUPAC4-(3-chlorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
SMILESO=C1CC2CCC1C1C(=O)N(c3cccc(Cl)c3)C(=O)C21
InChIInChI=1S/C16H14ClNO3/c17-9-2-1-3-10(7-9)18-15(20)13-8-4-5-11(12(19)6-8)14(13)16(18)21/h1-3,7-8,11,13-14H,4-6H2
InChIKeyQVVZCKJBGIYTCW-UHFFFAOYSA-N
MW303.75 g/mol
LogP2.44
Rot. Bonds1

About 4-(3-chlorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione

4-(3-chlorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione (PubChem CID 68542054) has the molecular formula C16H14ClNO3 and a molecular weight of 303.75 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione.

Molecular Properties

Compound Name4-(3-chlorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
PubChem CID68542054
Molecular FormulaC16H14ClNO3
Molecular Weight303.75 g/mol
Exact Mass303.07
IUPAC Name4-(3-chlorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
SMILESO=C1CC2CCC1C1C(=O)N(c3cccc(Cl)c3)C(=O)C21
InChIInChI=1S/C16H14ClNO3/c17-9-2-1-3-10(7-9)18-15(20)13-8-4-5-11(12(19)6-8)14(13)16(18)21/h1-3,7-8,11,13-14H,4-6H2
InChIKeyQVVZCKJBGIYTCW-UHFFFAOYSA-N
XLogP2.44
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
The IUPAC name of 4-(3-chlorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione (CID 68542054) is 4-(3-chlorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione.
What is the SMILES notation for 4-(3-chlorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
The canonical SMILES for 4-(3-chlorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione is O=C1CC2CCC1C1C(=O)N(c3cccc(Cl)c3)C(=O)C21.
What is the InChIKey of 4-(3-chlorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
The InChIKey is QVVZCKJBGIYTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO3/c17-9-2-1-3-10(7-9)18-15(20)13-8-4-5-11(12(19)6-8)14(13)16(18)21/h1-3,7-8,11,13-14H,4-6H2.
What are the key properties of 4-(3-chlorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
4-(3-chlorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione has a molecular weight of 303.75 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione is sourced from PubChem (CID 68542054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).