1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3,4-trione

C12H9NO3 — CID 2784639

IUPAC1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3,4-trione
SMILESO=C1C(=O)c2cccc3c2N(CCC3)C1=O
InChIInChI=1S/C12H9NO3/c14-10-8-5-1-3-7-4-2-6-13(9(7)8)12(16)11(10)15/h1,3,5H,2,4,6H2
InChIKeyLOGJHKARPDLIGK-UHFFFAOYSA-N
MW215.21 g/mol
LogP0.73
Rot. Bonds

About 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3,4-trione

1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3,4-trione (PubChem CID 2784639) has the molecular formula C12H9NO3 and a molecular weight of 215.21 g/mol. Its IUPAC name is 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3,4-trione.

Molecular Properties

Compound Name1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3,4-trione
PubChem CID2784639
Molecular FormulaC12H9NO3
Molecular Weight215.21 g/mol
Exact Mass215.06
IUPAC Name1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3,4-trione
SMILESO=C1C(=O)c2cccc3c2N(CCC3)C1=O
InChIInChI=1S/C12H9NO3/c14-10-8-5-1-3-7-4-2-6-13(9(7)8)12(16)11(10)15/h1,3,5H,2,4,6H2
InChIKeyLOGJHKARPDLIGK-UHFFFAOYSA-N
XLogP0.73
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3,4-trione?
The IUPAC name of 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3,4-trione (CID 2784639) is 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3,4-trione.
What is the SMILES notation for 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3,4-trione?
The canonical SMILES for 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3,4-trione is O=C1C(=O)c2cccc3c2N(CCC3)C1=O.
What is the InChIKey of 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3,4-trione?
The InChIKey is LOGJHKARPDLIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO3/c14-10-8-5-1-3-7-4-2-6-13(9(7)8)12(16)11(10)15/h1,3,5H,2,4,6H2.
What are the key properties of 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3,4-trione?
1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3,4-trione has a molecular weight of 215.21 g/mol, XLogP of 0.73, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3,4-trione is sourced from PubChem (CID 2784639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).