1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl)ethanone

C13H13NO — CID 67250455

IUPAC1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl)ethanone
SMILESCC(=O)C1CCc2cccc3ccn1c23
InChIInChI=1S/C13H13NO/c1-9(15)12-6-5-10-3-2-4-11-7-8-14(12)13(10)11/h2-4,7-8,12H,5-6H2,1H3
InChIKeyOLKHPDLWPILBDN-UHFFFAOYSA-N
MW199.25 g/mol
LogP2.72
Rot. Bonds1

About 1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl)ethanone

1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl)ethanone (PubChem CID 67250455) has the molecular formula C13H13NO and a molecular weight of 199.25 g/mol. Its IUPAC name is 1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl)ethanone.

Molecular Properties

Compound Name1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl)ethanone
PubChem CID67250455
Molecular FormulaC13H13NO
Molecular Weight199.25 g/mol
Exact Mass199.10
IUPAC Name1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl)ethanone
SMILESCC(=O)C1CCc2cccc3ccn1c23
InChIInChI=1S/C13H13NO/c1-9(15)12-6-5-10-3-2-4-11-7-8-14(12)13(10)11/h2-4,7-8,12H,5-6H2,1H3
InChIKeyOLKHPDLWPILBDN-UHFFFAOYSA-N
XLogP2.72
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl)ethanone?
The IUPAC name of 1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl)ethanone (CID 67250455) is 1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl)ethanone.
What is the SMILES notation for 1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl)ethanone?
The canonical SMILES for 1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl)ethanone is CC(=O)C1CCc2cccc3ccn1c23.
What is the InChIKey of 1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl)ethanone?
The InChIKey is OLKHPDLWPILBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO/c1-9(15)12-6-5-10-3-2-4-11-7-8-14(12)13(10)11/h2-4,7-8,12H,5-6H2,1H3.
What are the key properties of 1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl)ethanone?
1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl)ethanone has a molecular weight of 199.25 g/mol, XLogP of 2.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl)ethanone is sourced from PubChem (CID 67250455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).