(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

C11H9Br2NO4 — CID 10959828

IUPAC(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
SMILESCCN1C(=O)[C@H]2[C@@H]3OC(=O)[C@@](Br)(C=C3Br)[C@H]2C1=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/t5-,6-,7-,11-/m1/s1
InChIKeyXKZDSTIJRADXLZ-OJKLQORTSA-N
MW379.00 g/mol
LogP0.96
Rot. Bonds1

About (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

(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 (PubChem CID 10959828) has the molecular formula C11H9Br2NO4 and a molecular weight of 379.00 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10959828
Molecular FormulaC11H9Br2NO4
Molecular Weight379.00 g/mol
Exact Mass376.89
IUPAC Name(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
SMILESCCN1C(=O)[C@H]2[C@@H]3OC(=O)[C@@](Br)(C=C3Br)[C@H]2C1=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/t5-,6-,7-,11-/m1/s1
InChIKeyXKZDSTIJRADXLZ-OJKLQORTSA-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,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
1,11-Dibromo-4-ethyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
CID 74027904
(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN1C(=O)[C@H]2[C@@H]3OC(=O)[C@@](Br)(C=C3Br)[C@H]2C1=O.
What is the InChIKey of (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?
The InChIKey is XKZDSTIJRADXLZ-OJKLQORTSA-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/t5-,6-,7-,11-/m1/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 10959828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).