5-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-2-one

C11H11NO — CID 5142111

IUPAC5-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-2-one
SMILESO=C1CC2NCCc3cccc1c32
InChIInChI=1S/C11H11NO/c13-10-6-9-11-7(4-5-12-9)2-1-3-8(10)11/h1-3,9,12H,4-6H2
InChIKeyCQWOTKCLUYJOPP-UHFFFAOYSA-N
MW173.22 g/mol
LogP1.46
Rot. Bonds

About 5-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-2-one

5-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-2-one (PubChem CID 5142111) has the molecular formula C11H11NO and a molecular weight of 173.22 g/mol. Its IUPAC name is 5-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-2-one.

Molecular Properties

Compound Name5-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-2-one
PubChem CID5142111
Molecular FormulaC11H11NO
Molecular Weight173.22 g/mol
Exact Mass173.08
IUPAC Name5-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-2-one
SMILESO=C1CC2NCCc3cccc1c32
InChIInChI=1S/C11H11NO/c13-10-6-9-11-7(4-5-12-9)2-1-3-8(10)11/h1-3,9,12H,4-6H2
InChIKeyCQWOTKCLUYJOPP-UHFFFAOYSA-N
XLogP1.46
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.22
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-2-one?
The IUPAC name of 5-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-2-one (CID 5142111) is 5-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-2-one.
What is the SMILES notation for 5-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-2-one?
The canonical SMILES for 5-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-2-one is O=C1CC2NCCc3cccc1c32.
What is the InChIKey of 5-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-2-one?
The InChIKey is CQWOTKCLUYJOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO/c13-10-6-9-11-7(4-5-12-9)2-1-3-8(10)11/h1-3,9,12H,4-6H2.
What are the key properties of 5-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-2-one?
5-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-2-one has a molecular weight of 173.22 g/mol, XLogP of 1.46, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-2-one is sourced from PubChem (CID 5142111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).