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

C16H15Br2NO2 — CID 11880362

IUPAC(1S,2R,6S,7R,8R,9S)-8,9-dibromo-4-(2-methylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCc1ccccc1N1C(=O)[C@@H]2[C@H]3C[C@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O
InChIInChI=1S/C16H15Br2NO2/c1-7-4-2-3-5-10(7)19-15(20)11-8-6-9(12(11)16(19)21)14(18)13(8)17/h2-5,8-9,11-14H,6H2,1H3/t8-,9+,11-,12+,13-,14+
InChIKeyVOPIJSAHMVYJFN-DVAYIVIVSA-N
MW413.11 g/mol
LogP3.28
Rot. Bonds1

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

(1S,2R,6S,7R,8R,9S)-8,9-dibromo-4-(2-methylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 11880362) has the molecular formula C16H15Br2NO2 and a molecular weight of 413.11 g/mol. Its IUPAC name is (1S,2R,6S,7R,8R,9S)-8,9-dibromo-4-(2-methylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,7R,8R,9S)-8,9-dibromo-4-(2-methylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID11880362
Molecular FormulaC16H15Br2NO2
Molecular Weight413.11 g/mol
Exact Mass410.95
IUPAC Name(1S,2R,6S,7R,8R,9S)-8,9-dibromo-4-(2-methylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCc1ccccc1N1C(=O)[C@@H]2[C@H]3C[C@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O
InChIInChI=1S/C16H15Br2NO2/c1-7-4-2-3-5-10(7)19-15(20)11-8-6-9(12(11)16(19)21)14(18)13(8)17/h2-5,8-9,11-14H,6H2,1H3/t8-,9+,11-,12+,13-,14+
InChIKeyVOPIJSAHMVYJFN-DVAYIVIVSA-N
XLogP3.28
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.11
LogP ≤ 53.28
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 (1S,2R,6S,7R,8R,9S)-8,9-dibromo-4-(2-methylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione with MolForge

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Related Compounds

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CID 98136328
(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
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6-(aminomethyl)-3-(2-methylphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
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(1R,2S,6R,7R)-4-(2-methylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 18554840
(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
(3aR,4R,7R,7aR)-2-(2-methylphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 124767257
(1R,2S,6S,7R,8R,9S)-8,9-dibromo-4-[2-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98279113
(1R,2S,6R,7R,8S,9R)-8,9-dibromo-4-[2-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 124723379
(1R,2S,6R,7R,8S,9S)-8,9-dibromo-4-(6-methyl-2-pyridinyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 124718293

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R,8R,9S)-8,9-dibromo-4-(2-methylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1S,2R,6S,7R,8R,9S)-8,9-dibromo-4-(2-methylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 11880362) is (1S,2R,6S,7R,8R,9S)-8,9-dibromo-4-(2-methylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,2R,6S,7R,8R,9S)-8,9-dibromo-4-(2-methylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,2R,6S,7R,8R,9S)-8,9-dibromo-4-(2-methylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is Cc1ccccc1N1C(=O)[C@@H]2[C@H]3C[C@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O.
What is the InChIKey of (1S,2R,6S,7R,8R,9S)-8,9-dibromo-4-(2-methylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is VOPIJSAHMVYJFN-DVAYIVIVSA-N. The full InChI is InChI=1S/C16H15Br2NO2/c1-7-4-2-3-5-10(7)19-15(20)11-8-6-9(12(11)16(19)21)14(18)13(8)17/h2-5,8-9,11-14H,6H2,1H3/t8-,9+,11-,12+,13-,14+.
What are the key properties of (1S,2R,6S,7R,8R,9S)-8,9-dibromo-4-(2-methylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2R,6S,7R,8R,9S)-8,9-dibromo-4-(2-methylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 413.11 g/mol, XLogP of 3.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R,8R,9S)-8,9-dibromo-4-(2-methylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 11880362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).