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

C15H11Br2Cl2NO2 — CID 129377529

IUPAC(1R,2S,6S,7R,8S,9S)-8,9-dibromo-4-(3,5-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@H]2C(=O)N1c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C15H11Br2Cl2NO2/c16-12-8-4-9(13(12)17)11-10(8)14(21)20(15(11)22)7-2-5(18)1-6(19)3-7/h1-3,8-13H,4H2/t8-,9-,10-,11-,12+,13+/m1/s1
InChIKeyJFIQOSHXMBNADG-PTEOKISQSA-N
MW467.97 g/mol
LogP4.28
Rot. Bonds1

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

(1R,2S,6S,7R,8S,9S)-8,9-dibromo-4-(3,5-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 129377529) has the molecular formula C15H11Br2Cl2NO2 and a molecular weight of 467.97 g/mol. Its IUPAC name is (1R,2S,6S,7R,8S,9S)-8,9-dibromo-4-(3,5-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6S,7R,8S,9S)-8,9-dibromo-4-(3,5-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID129377529
Molecular FormulaC15H11Br2Cl2NO2
Molecular Weight467.97 g/mol
Exact Mass464.85
IUPAC Name(1R,2S,6S,7R,8S,9S)-8,9-dibromo-4-(3,5-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@H]2C(=O)N1c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C15H11Br2Cl2NO2/c16-12-8-4-9(13(12)17)11-10(8)14(21)20(15(11)22)7-2-5(18)1-6(19)3-7/h1-3,8-13H,4H2/t8-,9-,10-,11-,12+,13+/m1/s1
InChIKeyJFIQOSHXMBNADG-PTEOKISQSA-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'}

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

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Related Compounds

(1S,2R,6R,7S,8S,9R)-8,9-dibromo-4-(4-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98119772
(1R,2S,6R,7R,8S,9R)-8,9-dibromo-4-(4-bromo-3-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 124717766
(1R,2S,6S,7R,8S,9R)-8,9-dibromo-4-(4-bromophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98210816
(1S,2R,6R,7R,8R,9R)-8,9-dibromo-4-(5-chloro-2-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 100807755
(1R,2S,6S,7R,8S,9R)-8,9-dibromo-4-(4-chloro-2-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98277851
2-chloro-5-[(1S,2R,6R,7R,8R,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid
CID 100807249
(1R,2S,6S,7R,8S,9S)-8,9-dibromo-4-(4-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98455634
(1R,2R,6S,7R,8R,9S)-8,9-dibromo-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 124720405
(1S,2R,6R,7R,8R,9S)-8,9-dibromo-4-(3-methylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 6566802
[3-[(1R,2S,6R,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 4-chlorobenzoate
CID 124715634
4-(3,5-dichlorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8,10-tetrone
CID 3551564
4-(4-chlorophenyl)-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
CID 3560766

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R,8S,9S)-8,9-dibromo-4-(3,5-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1R,2S,6S,7R,8S,9S)-8,9-dibromo-4-(3,5-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 129377529) is (1R,2S,6S,7R,8S,9S)-8,9-dibromo-4-(3,5-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1R,2S,6S,7R,8S,9S)-8,9-dibromo-4-(3,5-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1R,2S,6S,7R,8S,9S)-8,9-dibromo-4-(3,5-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is O=C1[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@H]2C(=O)N1c1cc(Cl)cc(Cl)c1.
What is the InChIKey of (1R,2S,6S,7R,8S,9S)-8,9-dibromo-4-(3,5-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is JFIQOSHXMBNADG-PTEOKISQSA-N. The full InChI is InChI=1S/C15H11Br2Cl2NO2/c16-12-8-4-9(13(12)17)11-10(8)14(21)20(15(11)22)7-2-5(18)1-6(19)3-7/h1-3,8-13H,4H2/t8-,9-,10-,11-,12+,13+/m1/s1.
What are the key properties of (1R,2S,6S,7R,8S,9S)-8,9-dibromo-4-(3,5-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1R,2S,6S,7R,8S,9S)-8,9-dibromo-4-(3,5-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 (1R,2S,6S,7R,8S,9S)-8,9-dibromo-4-(3,5-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 129377529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).