1,11-dibromo-4-ethyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione

C11H9Br2NO4 — CID 74027904

IUPAC1,11-dibromo-4-ethyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
SMILESCCN1C(=O)C2C3OC(=O)C(Br)(C=C3Br)C2C1=O
InChIInChI=1S/C11H9Br2NO4/c1-2-14-8(15)5-6(9(14)16)11(13)3-4(12)7(5)18-10(11)17/h3,5-7H,2H2,1H3
InChIKeyXKZDSTIJRADXLZ-UHFFFAOYSA-N
MW379.00 g/mol
LogP0.96
Rot. Bonds1

About 1,11-dibromo-4-ethyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione

1,11-dibromo-4-ethyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione (PubChem CID 74027904) has the molecular formula C11H9Br2NO4 and a molecular weight of 379.00 g/mol. Its IUPAC name is 1,11-dibromo-4-ethyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione.

Molecular Properties

Compound Name1,11-dibromo-4-ethyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
PubChem CID74027904
Molecular FormulaC11H9Br2NO4
Molecular Weight379.00 g/mol
Exact Mass376.89
IUPAC Name1,11-dibromo-4-ethyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
SMILESCCN1C(=O)C2C3OC(=O)C(Br)(C=C3Br)C2C1=O
InChIInChI=1S/C11H9Br2NO4/c1-2-14-8(15)5-6(9(14)16)11(13)3-4(12)7(5)18-10(11)17/h3,5-7H,2H2,1H3
InChIKeyXKZDSTIJRADXLZ-UHFFFAOYSA-N
XLogP0.96
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.00
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1S,2R,6R,7S)-1,11-dibromo-4-ethyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
CID 10959828
(1S,2S,6S,7S)-1,11-dibromo-4-ethyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
CID 23246566
(1R,2R,6S,7S)-4-methyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
CID 101467383
(1R,2R,6S,7S)-4-tert-butyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
CID 101467384

Frequently Asked Questions

What is the IUPAC name of 1,11-dibromo-4-ethyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione?
The IUPAC name of 1,11-dibromo-4-ethyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione (CID 74027904) is 1,11-dibromo-4-ethyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione.
What is the SMILES notation for 1,11-dibromo-4-ethyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione?
The canonical SMILES for 1,11-dibromo-4-ethyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione is CCN1C(=O)C2C3OC(=O)C(Br)(C=C3Br)C2C1=O.
What is the InChIKey of 1,11-dibromo-4-ethyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione?
The InChIKey is XKZDSTIJRADXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Br2NO4/c1-2-14-8(15)5-6(9(14)16)11(13)3-4(12)7(5)18-10(11)17/h3,5-7H,2H2,1H3.
What are the key properties of 1,11-dibromo-4-ethyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione?
1,11-dibromo-4-ethyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione has a molecular weight of 379.00 g/mol, XLogP of 0.96, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,11-dibromo-4-ethyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione is sourced from PubChem (CID 74027904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).