8,9-dibromo-4-cyclohexyl-2-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C16H21Br2NO2 — CID 3794407

IUPAC8,9-dibromo-4-cyclohexyl-2-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCC12C(=O)N(C3CCCCC3)C(=O)C1C1CC2C(Br)C1Br
InChIInChI=1S/C16H21Br2NO2/c1-16-10-7-9(12(17)13(10)18)11(16)14(20)19(15(16)21)8-5-3-2-4-6-8/h8-13H,2-7H2,1H3
InChIKeyGZLDHLQJQPOCIY-UHFFFAOYSA-N
MW419.16 g/mol
LogP3.49
Rot. Bonds1

About 8,9-dibromo-4-cyclohexyl-2-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

8,9-dibromo-4-cyclohexyl-2-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 3794407) has the molecular formula C16H21Br2NO2 and a molecular weight of 419.16 g/mol. Its IUPAC name is 8,9-dibromo-4-cyclohexyl-2-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name8,9-dibromo-4-cyclohexyl-2-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID3794407
Molecular FormulaC16H21Br2NO2
Molecular Weight419.16 g/mol
Exact Mass416.99
IUPAC Name8,9-dibromo-4-cyclohexyl-2-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCC12C(=O)N(C3CCCCC3)C(=O)C1C1CC2C(Br)C1Br
InChIInChI=1S/C16H21Br2NO2/c1-16-10-7-9(12(17)13(10)18)11(16)14(20)19(15(16)21)8-5-3-2-4-6-8/h8-13H,2-7H2,1H3
InChIKeyGZLDHLQJQPOCIY-UHFFFAOYSA-N
XLogP3.49
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.16
LogP ≤ 53.49
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-cyclohexyl-2-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of 8,9-dibromo-4-cyclohexyl-2-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 3794407) is 8,9-dibromo-4-cyclohexyl-2-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for 8,9-dibromo-4-cyclohexyl-2-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for 8,9-dibromo-4-cyclohexyl-2-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is CC12C(=O)N(C3CCCCC3)C(=O)C1C1CC2C(Br)C1Br.
What is the InChIKey of 8,9-dibromo-4-cyclohexyl-2-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is GZLDHLQJQPOCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Br2NO2/c1-16-10-7-9(12(17)13(10)18)11(16)14(20)19(15(16)21)8-5-3-2-4-6-8/h8-13H,2-7H2,1H3.
What are the key properties of 8,9-dibromo-4-cyclohexyl-2-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
8,9-dibromo-4-cyclohexyl-2-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 419.16 g/mol, XLogP of 3.49, 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-cyclohexyl-2-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 3794407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).