(1S,2R,6S,7R)-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C15H13NO2 — CID 7064924

IUPAC(1S,2R,6S,7R)-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1ccccc1)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C15H13NO2/c17-14-12-9-6-7-10(8-9)13(12)15(18)16(14)11-4-2-1-3-5-11/h1-7,9-10,12-13H,8H2/t9-,10+,12-,13+
InChIKeyGAONUEUNHBLHPP-NIFPGPBJSA-N
MW239.27 g/mol
LogP2.00
Rot. Bonds1

About (1S,2R,6S,7R)-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1S,2R,6S,7R)-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 7064924) has the molecular formula C15H13NO2 and a molecular weight of 239.27 g/mol. Its IUPAC name is (1S,2R,6S,7R)-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,7R)-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID7064924
Molecular FormulaC15H13NO2
Molecular Weight239.27 g/mol
Exact Mass239.09
IUPAC Name(1S,2R,6S,7R)-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1ccccc1)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C15H13NO2/c17-14-12-9-6-7-10(8-9)13(12)15(18)16(14)11-4-2-1-3-5-11/h1-7,9-10,12-13H,8H2/t9-,10+,12-,13+
InChIKeyGAONUEUNHBLHPP-NIFPGPBJSA-N
XLogP2.00
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R)-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1S,2R,6S,7R)-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 7064924) is (1S,2R,6S,7R)-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2R,6S,7R)-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1S,2R,6S,7R)-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1[C@@H]2[C@H](C(=O)N1c1ccccc1)[C@@H]1C=C[C@H]2C1.
What is the InChIKey of (1S,2R,6S,7R)-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is GAONUEUNHBLHPP-NIFPGPBJSA-N. The full InChI is InChI=1S/C15H13NO2/c17-14-12-9-6-7-10(8-9)13(12)15(18)16(14)11-4-2-1-3-5-11/h1-7,9-10,12-13H,8H2/t9-,10+,12-,13+.
What are the key properties of (1S,2R,6S,7R)-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1S,2R,6S,7R)-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 239.27 g/mol, XLogP of 2.00, 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)-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 7064924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).