4-azatricyclo[5.4.2.02,6]tridec-12-ene-3,5-dione

C12H15NO2 — CID 14086437

IUPAC4-azatricyclo[5.4.2.02,6]tridec-12-ene-3,5-dione
SMILESO=C1NC(=O)C2C3C=CC(CCCC3)C12
InChIInChI=1S/C12H15NO2/c14-11-9-7-3-1-2-4-8(6-5-7)10(9)12(15)13-11/h5-10H,1-4H2,(H,13,14,15)
InChIKeyULASYUVWEQIZIZ-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.25
Rot. Bonds

About 4-azatricyclo[5.4.2.02,6]tridec-12-ene-3,5-dione

4-azatricyclo[5.4.2.02,6]tridec-12-ene-3,5-dione (PubChem CID 14086437) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 4-azatricyclo[5.4.2.02,6]tridec-12-ene-3,5-dione.

Molecular Properties

Compound Name4-azatricyclo[5.4.2.02,6]tridec-12-ene-3,5-dione
PubChem CID14086437
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name4-azatricyclo[5.4.2.02,6]tridec-12-ene-3,5-dione
SMILESO=C1NC(=O)C2C3C=CC(CCCC3)C12
InChIInChI=1S/C12H15NO2/c14-11-9-7-3-1-2-4-8(6-5-7)10(9)12(15)13-11/h5-10H,1-4H2,(H,13,14,15)
InChIKeyULASYUVWEQIZIZ-UHFFFAOYSA-N
XLogP1.25
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.25
H-Bond Donors ≤ 51
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 4-azatricyclo[5.4.2.02,6]tridec-12-ene-3,5-dione?
The IUPAC name of 4-azatricyclo[5.4.2.02,6]tridec-12-ene-3,5-dione (CID 14086437) is 4-azatricyclo[5.4.2.02,6]tridec-12-ene-3,5-dione.
What is the SMILES notation for 4-azatricyclo[5.4.2.02,6]tridec-12-ene-3,5-dione?
The canonical SMILES for 4-azatricyclo[5.4.2.02,6]tridec-12-ene-3,5-dione is O=C1NC(=O)C2C3C=CC(CCCC3)C12.
What is the InChIKey of 4-azatricyclo[5.4.2.02,6]tridec-12-ene-3,5-dione?
The InChIKey is ULASYUVWEQIZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c14-11-9-7-3-1-2-4-8(6-5-7)10(9)12(15)13-11/h5-10H,1-4H2,(H,13,14,15).
What are the key properties of 4-azatricyclo[5.4.2.02,6]tridec-12-ene-3,5-dione?
4-azatricyclo[5.4.2.02,6]tridec-12-ene-3,5-dione has a molecular weight of 205.26 g/mol, XLogP of 1.25, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azatricyclo[5.4.2.02,6]tridec-12-ene-3,5-dione is sourced from PubChem (CID 14086437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).