8,9-dibromo-4-(2,3-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C15H11Br2Cl2NO2 — CID 3115520

IUPAC8,9-dibromo-4-(2,3-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1C2C3CC(C(Br)C3Br)C2C(=O)N1c1cccc(Cl)c1Cl
InChIInChI=1S/C15H11Br2Cl2NO2/c16-11-5-4-6(12(11)17)10-9(5)14(21)20(15(10)22)8-3-1-2-7(18)13(8)19/h1-3,5-6,9-12H,4H2
InChIKeyDSFCPSAJJBRPCU-UHFFFAOYSA-N
MW467.97 g/mol
LogP4.28
Rot. Bonds1

About 8,9-dibromo-4-(2,3-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

8,9-dibromo-4-(2,3-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 3115520) has the molecular formula C15H11Br2Cl2NO2 and a molecular weight of 467.97 g/mol. Its IUPAC name is 8,9-dibromo-4-(2,3-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name8,9-dibromo-4-(2,3-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID3115520
Molecular FormulaC15H11Br2Cl2NO2
Molecular Weight467.97 g/mol
Exact Mass464.85
IUPAC Name8,9-dibromo-4-(2,3-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1C2C3CC(C(Br)C3Br)C2C(=O)N1c1cccc(Cl)c1Cl
InChIInChI=1S/C15H11Br2Cl2NO2/c16-11-5-4-6(12(11)17)10-9(5)14(21)20(15(10)22)8-3-1-2-7(18)13(8)19/h1-3,5-6,9-12H,4H2
InChIKeyDSFCPSAJJBRPCU-UHFFFAOYSA-N
XLogP4.28
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.97
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8,9-dibromo-4-(2,3-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of 8,9-dibromo-4-(2,3-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 3115520) is 8,9-dibromo-4-(2,3-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for 8,9-dibromo-4-(2,3-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for 8,9-dibromo-4-(2,3-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is O=C1C2C3CC(C(Br)C3Br)C2C(=O)N1c1cccc(Cl)c1Cl.
What is the InChIKey of 8,9-dibromo-4-(2,3-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is DSFCPSAJJBRPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Br2Cl2NO2/c16-11-5-4-6(12(11)17)10-9(5)14(21)20(15(10)22)8-3-1-2-7(18)13(8)19/h1-3,5-6,9-12H,4H2.
What are the key properties of 8,9-dibromo-4-(2,3-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
8,9-dibromo-4-(2,3-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 467.97 g/mol, XLogP of 4.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-dibromo-4-(2,3-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 3115520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).