4-azatricyclo[5.5.1.04,13]trideca-1(13),7,9,11-tetraene-3,5-dione

C12H9NO2 — CID 131714479

IUPAC4-azatricyclo[5.5.1.04,13]trideca-1(13),7,9,11-tetraene-3,5-dione
SMILESO=C1CC2=CC=CC=CC3=C2N1C(=O)C3
InChIInChI=1S/C12H9NO2/c14-10-6-8-4-2-1-3-5-9-7-11(15)13(10)12(8)9/h1-5H,6-7H2
InChIKeyAVDXFHVPXYRQJH-UHFFFAOYSA-N
MW199.21 g/mol
LogP1.46
Rot. Bonds

About 4-azatricyclo[5.5.1.04,13]trideca-1(13),7,9,11-tetraene-3,5-dione

4-azatricyclo[5.5.1.04,13]trideca-1(13),7,9,11-tetraene-3,5-dione (PubChem CID 131714479) has the molecular formula C12H9NO2 and a molecular weight of 199.21 g/mol. Its IUPAC name is 4-azatricyclo[5.5.1.04,13]trideca-1(13),7,9,11-tetraene-3,5-dione.

Molecular Properties

Compound Name4-azatricyclo[5.5.1.04,13]trideca-1(13),7,9,11-tetraene-3,5-dione
PubChem CID131714479
Molecular FormulaC12H9NO2
Molecular Weight199.21 g/mol
Exact Mass199.06
IUPAC Name4-azatricyclo[5.5.1.04,13]trideca-1(13),7,9,11-tetraene-3,5-dione
SMILESO=C1CC2=CC=CC=CC3=C2N1C(=O)C3
InChIInChI=1S/C12H9NO2/c14-10-6-8-4-2-1-3-5-9-7-11(15)13(10)12(8)9/h1-5H,6-7H2
InChIKeyAVDXFHVPXYRQJH-UHFFFAOYSA-N
XLogP1.46
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-azatricyclo[5.5.1.04,13]trideca-1(13),7,9,11-tetraene-3,5-dione?
The IUPAC name of 4-azatricyclo[5.5.1.04,13]trideca-1(13),7,9,11-tetraene-3,5-dione (CID 131714479) is 4-azatricyclo[5.5.1.04,13]trideca-1(13),7,9,11-tetraene-3,5-dione.
What is the SMILES notation for 4-azatricyclo[5.5.1.04,13]trideca-1(13),7,9,11-tetraene-3,5-dione?
The canonical SMILES for 4-azatricyclo[5.5.1.04,13]trideca-1(13),7,9,11-tetraene-3,5-dione is O=C1CC2=CC=CC=CC3=C2N1C(=O)C3.
What is the InChIKey of 4-azatricyclo[5.5.1.04,13]trideca-1(13),7,9,11-tetraene-3,5-dione?
The InChIKey is AVDXFHVPXYRQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO2/c14-10-6-8-4-2-1-3-5-9-7-11(15)13(10)12(8)9/h1-5H,6-7H2.
What are the key properties of 4-azatricyclo[5.5.1.04,13]trideca-1(13),7,9,11-tetraene-3,5-dione?
4-azatricyclo[5.5.1.04,13]trideca-1(13),7,9,11-tetraene-3,5-dione has a molecular weight of 199.21 g/mol, XLogP of 1.46, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azatricyclo[5.5.1.04,13]trideca-1(13),7,9,11-tetraene-3,5-dione is sourced from PubChem (CID 131714479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).