2,6-dichloro-4-(3,4-dichlorophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C16H11Cl4NO2 — CID 15043807

IUPAC2,6-dichloro-4-(3,4-dichlorophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C1N(c2ccc(Cl)c(Cl)c2)C(=O)C2(Cl)C3C=CC(CC3)C12Cl
InChIInChI=1S/C16H11Cl4NO2/c17-11-6-5-10(7-12(11)18)21-13(22)15(19)8-1-2-9(4-3-8)16(15,20)14(21)23/h1-2,5-9H,3-4H2
InChIKeyBOVAKJBJXLNIFO-UHFFFAOYSA-N
MW391.08 g/mol
LogP4.42
Rot. Bonds1

About 2,6-dichloro-4-(3,4-dichlorophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

2,6-dichloro-4-(3,4-dichlorophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 15043807) has the molecular formula C16H11Cl4NO2 and a molecular weight of 391.08 g/mol. Its IUPAC name is 2,6-dichloro-4-(3,4-dichlorophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name2,6-dichloro-4-(3,4-dichlorophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID15043807
Molecular FormulaC16H11Cl4NO2
Molecular Weight391.08 g/mol
Exact Mass388.95
IUPAC Name2,6-dichloro-4-(3,4-dichlorophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C1N(c2ccc(Cl)c(Cl)c2)C(=O)C2(Cl)C3C=CC(CC3)C12Cl
InChIInChI=1S/C16H11Cl4NO2/c17-11-6-5-10(7-12(11)18)21-13(22)15(19)8-1-2-9(4-3-8)16(15,20)14(21)23/h1-2,5-9H,3-4H2
InChIKeyBOVAKJBJXLNIFO-UHFFFAOYSA-N
XLogP4.42
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.08
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 2,6-dichloro-4-(3,4-dichlorophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of 2,6-dichloro-4-(3,4-dichlorophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 15043807) is 2,6-dichloro-4-(3,4-dichlorophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for 2,6-dichloro-4-(3,4-dichlorophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for 2,6-dichloro-4-(3,4-dichlorophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is O=C1N(c2ccc(Cl)c(Cl)c2)C(=O)C2(Cl)C3C=CC(CC3)C12Cl.
What is the InChIKey of 2,6-dichloro-4-(3,4-dichlorophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is BOVAKJBJXLNIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl4NO2/c17-11-6-5-10(7-12(11)18)21-13(22)15(19)8-1-2-9(4-3-8)16(15,20)14(21)23/h1-2,5-9H,3-4H2.
What are the key properties of 2,6-dichloro-4-(3,4-dichlorophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
2,6-dichloro-4-(3,4-dichlorophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 391.08 g/mol, XLogP of 4.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-(3,4-dichlorophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 15043807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).