1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-9,12-dione

C12H11NO2 — CID 11195004

IUPAC1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-9,12-dione
SMILESO=C1CCC(=O)N2CCc3cccc1c32
InChIInChI=1S/C12H11NO2/c14-10-4-5-11(15)13-7-6-8-2-1-3-9(10)12(8)13/h1-3H,4-7H2
InChIKeyHUZRDLIPCFTNIF-UHFFFAOYSA-N
MW201.22 g/mol
LogP1.55
Rot. Bonds

About 1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-9,12-dione

1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-9,12-dione (PubChem CID 11195004) has the molecular formula C12H11NO2 and a molecular weight of 201.22 g/mol. Its IUPAC name is 1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-9,12-dione.

Molecular Properties

Compound Name1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-9,12-dione
PubChem CID11195004
Molecular FormulaC12H11NO2
Molecular Weight201.22 g/mol
Exact Mass201.08
IUPAC Name1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-9,12-dione
SMILESO=C1CCC(=O)N2CCc3cccc1c32
InChIInChI=1S/C12H11NO2/c14-10-4-5-11(15)13-7-6-8-2-1-3-9(10)12(8)13/h1-3H,4-7H2
InChIKeyHUZRDLIPCFTNIF-UHFFFAOYSA-N
XLogP1.55
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-9,12-dione?
The IUPAC name of 1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-9,12-dione (CID 11195004) is 1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-9,12-dione.
What is the SMILES notation for 1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-9,12-dione?
The canonical SMILES for 1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-9,12-dione is O=C1CCC(=O)N2CCc3cccc1c32.
What is the InChIKey of 1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-9,12-dione?
The InChIKey is HUZRDLIPCFTNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2/c14-10-4-5-11(15)13-7-6-8-2-1-3-9(10)12(8)13/h1-3H,4-7H2.
What are the key properties of 1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-9,12-dione?
1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-9,12-dione has a molecular weight of 201.22 g/mol, XLogP of 1.55, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-9,12-dione is sourced from PubChem (CID 11195004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).