(1R,2R,6R,7S,8R,9S)-8,9-dibromo-4-(2,4-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C17H17Br2NO2 — CID 23306772

IUPAC(1R,2R,6R,7S,8R,9S)-8,9-dibromo-4-(2,4-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)c(C)c1
InChIInChI=1S/C17H17Br2NO2/c1-7-3-4-11(8(2)5-7)20-16(21)12-9-6-10(13(12)17(20)22)15(19)14(9)18/h3-5,9-10,12-15H,6H2,1-2H3/t9-,10+,12-,13-,14+,15-/m0/s1
InChIKeyQRUDAZXIICQKFD-XYVIHTCUSA-N
MW427.14 g/mol
LogP3.59
Rot. Bonds1

About (1R,2R,6R,7S,8R,9S)-8,9-dibromo-4-(2,4-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

(1R,2R,6R,7S,8R,9S)-8,9-dibromo-4-(2,4-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 23306772) has the molecular formula C17H17Br2NO2 and a molecular weight of 427.14 g/mol. Its IUPAC name is (1R,2R,6R,7S,8R,9S)-8,9-dibromo-4-(2,4-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6R,7S,8R,9S)-8,9-dibromo-4-(2,4-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID23306772
Molecular FormulaC17H17Br2NO2
Molecular Weight427.14 g/mol
Exact Mass424.96
IUPAC Name(1R,2R,6R,7S,8R,9S)-8,9-dibromo-4-(2,4-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)c(C)c1
InChIInChI=1S/C17H17Br2NO2/c1-7-3-4-11(8(2)5-7)20-16(21)12-9-6-10(13(12)17(20)22)15(19)14(9)18/h3-5,9-10,12-15H,6H2,1-2H3/t9-,10+,12-,13-,14+,15-/m0/s1
InChIKeyQRUDAZXIICQKFD-XYVIHTCUSA-N
XLogP3.59
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.14
LogP ≤ 53.59
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'}

Analyze (1R,2R,6R,7S,8R,9S)-8,9-dibromo-4-(2,4-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7S,8R,9S)-8,9-dibromo-4-(2,4-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1R,2R,6R,7S,8R,9S)-8,9-dibromo-4-(2,4-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 23306772) is (1R,2R,6R,7S,8R,9S)-8,9-dibromo-4-(2,4-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1R,2R,6R,7S,8R,9S)-8,9-dibromo-4-(2,4-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1R,2R,6R,7S,8R,9S)-8,9-dibromo-4-(2,4-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is Cc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)c(C)c1.
What is the InChIKey of (1R,2R,6R,7S,8R,9S)-8,9-dibromo-4-(2,4-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is QRUDAZXIICQKFD-XYVIHTCUSA-N. The full InChI is InChI=1S/C17H17Br2NO2/c1-7-3-4-11(8(2)5-7)20-16(21)12-9-6-10(13(12)17(20)22)15(19)14(9)18/h3-5,9-10,12-15H,6H2,1-2H3/t9-,10+,12-,13-,14+,15-/m0/s1.
What are the key properties of (1R,2R,6R,7S,8R,9S)-8,9-dibromo-4-(2,4-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1R,2R,6R,7S,8R,9S)-8,9-dibromo-4-(2,4-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 427.14 g/mol, XLogP of 3.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7S,8R,9S)-8,9-dibromo-4-(2,4-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 23306772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).