1-[(1R,2S,6R,7R,8R,9S)-9-bromo-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl]pyrrolidine-2,5-dione

C13H12BrNO5 — CID 98511097

IUPAC1-[(1R,2S,6R,7R,8R,9S)-9-bromo-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl]pyrrolidine-2,5-dione
SMILESO=C1OC(=O)[C@@H]2[C@H]3C[C@H]([C@@H]12)[C@@H](N1C(=O)CCC1=O)[C@H]3Br
InChIInChI=1S/C13H12BrNO5/c14-10-4-3-5(9-8(4)12(18)20-13(9)19)11(10)15-6(16)1-2-7(15)17/h4-5,8-11H,1-3H2/t4-,5-,8-,9-,10+,11-/m1/s1
InChIKeyMBWCUAKFJQZPGF-XCKGBIRESA-N
MW342.15 g/mol
LogP0.23
Rot. Bonds1

About 1-[(1R,2S,6R,7R,8R,9S)-9-bromo-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl]pyrrolidine-2,5-dione

1-[(1R,2S,6R,7R,8R,9S)-9-bromo-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl]pyrrolidine-2,5-dione (PubChem CID 98511097) has the molecular formula C13H12BrNO5 and a molecular weight of 342.15 g/mol. Its IUPAC name is 1-[(1R,2S,6R,7R,8R,9S)-9-bromo-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[(1R,2S,6R,7R,8R,9S)-9-bromo-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl]pyrrolidine-2,5-dione
PubChem CID98511097
Molecular FormulaC13H12BrNO5
Molecular Weight342.15 g/mol
Exact Mass340.99
IUPAC Name1-[(1R,2S,6R,7R,8R,9S)-9-bromo-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl]pyrrolidine-2,5-dione
SMILESO=C1OC(=O)[C@@H]2[C@H]3C[C@H]([C@@H]12)[C@@H](N1C(=O)CCC1=O)[C@H]3Br
InChIInChI=1S/C13H12BrNO5/c14-10-4-3-5(9-8(4)12(18)20-13(9)19)11(10)15-6(16)1-2-7(15)17/h4-5,8-11H,1-3H2/t4-,5-,8-,9-,10+,11-/m1/s1
InChIKeyMBWCUAKFJQZPGF-XCKGBIRESA-N
XLogP0.23
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.15
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,6R,7R,8R,9S)-9-bromo-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[(1R,2S,6R,7R,8R,9S)-9-bromo-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl]pyrrolidine-2,5-dione (CID 98511097) is 1-[(1R,2S,6R,7R,8R,9S)-9-bromo-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[(1R,2S,6R,7R,8R,9S)-9-bromo-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[(1R,2S,6R,7R,8R,9S)-9-bromo-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl]pyrrolidine-2,5-dione is O=C1OC(=O)[C@@H]2[C@H]3C[C@H]([C@@H]12)[C@@H](N1C(=O)CCC1=O)[C@H]3Br.
What is the InChIKey of 1-[(1R,2S,6R,7R,8R,9S)-9-bromo-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl]pyrrolidine-2,5-dione?
The InChIKey is MBWCUAKFJQZPGF-XCKGBIRESA-N. The full InChI is InChI=1S/C13H12BrNO5/c14-10-4-3-5(9-8(4)12(18)20-13(9)19)11(10)15-6(16)1-2-7(15)17/h4-5,8-11H,1-3H2/t4-,5-,8-,9-,10+,11-/m1/s1.
What are the key properties of 1-[(1R,2S,6R,7R,8R,9S)-9-bromo-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl]pyrrolidine-2,5-dione?
1-[(1R,2S,6R,7R,8R,9S)-9-bromo-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl]pyrrolidine-2,5-dione has a molecular weight of 342.15 g/mol, XLogP of 0.23, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,6R,7R,8R,9S)-9-bromo-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 98511097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).