8,9-dibromo-4-ethyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C11H13Br2NO2 — CID 45357127

IUPAC8,9-dibromo-4-ethyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCCN1C(=O)C2C3CC(C(Br)C3Br)C2C1=O
InChIInChI=1S/C11H13Br2NO2/c1-2-14-10(15)6-4-3-5(7(6)11(14)16)9(13)8(4)12/h4-9H,2-3H2,1H3
InChIKeyMQSZOVJHGAWHDJ-UHFFFAOYSA-N
MW351.04 g/mol
LogP1.78
Rot. Bonds1

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

8,9-dibromo-4-ethyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 45357127) has the molecular formula C11H13Br2NO2 and a molecular weight of 351.04 g/mol. Its IUPAC name is 8,9-dibromo-4-ethyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name8,9-dibromo-4-ethyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID45357127
Molecular FormulaC11H13Br2NO2
Molecular Weight351.04 g/mol
Exact Mass348.93
IUPAC Name8,9-dibromo-4-ethyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCCN1C(=O)C2C3CC(C(Br)C3Br)C2C1=O
InChIInChI=1S/C11H13Br2NO2/c1-2-14-10(15)6-4-3-5(7(6)11(14)16)9(13)8(4)12/h4-9H,2-3H2,1H3
InChIKeyMQSZOVJHGAWHDJ-UHFFFAOYSA-N
XLogP1.78
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.04
LogP ≤ 51.78
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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Related Compounds

(1R,2S,6S,7R,8S,9S)-4-benzyl-8,9-dibromo-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 129447940
(1S,2R,6S,7R,8R,9S)-4-benzyl-8,9-dibromo-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98457395
(1S,2S,6R,7S,8S,9R)-8,9-dibromo-4-[[(2R)-oxolan-2-yl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98140638
(1R,2R,6R,7R)-4-ethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124711200
N-cyclohexyl-2-[(1R,2S,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-methylacetamide
CID 98338532
6-amino-3-ethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 82416686
ethane;3-ethyl-6-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 143012237
(1R,2S,6S,7R,8S,9R)-8,9-dibromo-4-[4-(diethylamino)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 124766482
2-[(1S,2S,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-methylphenyl)acetamide
CID 98164690
N-cyclohexyl-2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetamide
CID 3534274
(1R,2S,6R,7R,8S,9S)-8,9-dibromo-4-cyclohexyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 124765457
4-ethyl-8-propan-2-ylsilyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 123985529

Frequently Asked Questions

What is the IUPAC name of 8,9-dibromo-4-ethyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of 8,9-dibromo-4-ethyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 45357127) is 8,9-dibromo-4-ethyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for 8,9-dibromo-4-ethyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for 8,9-dibromo-4-ethyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is CCN1C(=O)C2C3CC(C(Br)C3Br)C2C1=O.
What is the InChIKey of 8,9-dibromo-4-ethyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is MQSZOVJHGAWHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Br2NO2/c1-2-14-10(15)6-4-3-5(7(6)11(14)16)9(13)8(4)12/h4-9H,2-3H2,1H3.
What are the key properties of 8,9-dibromo-4-ethyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
8,9-dibromo-4-ethyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 351.04 g/mol, XLogP of 1.78, 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-ethyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 45357127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).