8-(2,4,6-trimethylphenyl)-2,5,11-trioxa-8-azatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene

C17H15NO3 — CID 59573108

IUPAC8-(2,4,6-trimethylphenyl)-2,5,11-trioxa-8-azatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene
SMILESCc1cc(C)c(N2c3cocc3Oc3cocc32)c(C)c1
InChIInChI=1S/C17H15NO3/c1-10-4-11(2)17(12(3)5-10)18-13-6-19-8-15(13)21-16-9-20-7-14(16)18/h4-9H,1-3H3
InChIKeyGZQKKPWSIMYCHR-UHFFFAOYSA-N
MW281.31 g/mol
LogP5.37
Rot. Bonds1

About 8-(2,4,6-trimethylphenyl)-2,5,11-trioxa-8-azatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene

8-(2,4,6-trimethylphenyl)-2,5,11-trioxa-8-azatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene (PubChem CID 59573108) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 8-(2,4,6-trimethylphenyl)-2,5,11-trioxa-8-azatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene.

Molecular Properties

Compound Name8-(2,4,6-trimethylphenyl)-2,5,11-trioxa-8-azatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene
PubChem CID59573108
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name8-(2,4,6-trimethylphenyl)-2,5,11-trioxa-8-azatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene
SMILESCc1cc(C)c(N2c3cocc3Oc3cocc32)c(C)c1
InChIInChI=1S/C17H15NO3/c1-10-4-11(2)17(12(3)5-10)18-13-6-19-8-15(13)21-16-9-20-7-14(16)18/h4-9H,1-3H3
InChIKeyGZQKKPWSIMYCHR-UHFFFAOYSA-N
XLogP5.37
TPSA38.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.31
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(2,4,6-trimethylphenyl)-2,5,11-trioxa-8-azatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene?
The IUPAC name of 8-(2,4,6-trimethylphenyl)-2,5,11-trioxa-8-azatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene (CID 59573108) is 8-(2,4,6-trimethylphenyl)-2,5,11-trioxa-8-azatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene.
What is the SMILES notation for 8-(2,4,6-trimethylphenyl)-2,5,11-trioxa-8-azatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene?
The canonical SMILES for 8-(2,4,6-trimethylphenyl)-2,5,11-trioxa-8-azatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene is Cc1cc(C)c(N2c3cocc3Oc3cocc32)c(C)c1.
What is the InChIKey of 8-(2,4,6-trimethylphenyl)-2,5,11-trioxa-8-azatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene?
The InChIKey is GZQKKPWSIMYCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-10-4-11(2)17(12(3)5-10)18-13-6-19-8-15(13)21-16-9-20-7-14(16)18/h4-9H,1-3H3.
What are the key properties of 8-(2,4,6-trimethylphenyl)-2,5,11-trioxa-8-azatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene?
8-(2,4,6-trimethylphenyl)-2,5,11-trioxa-8-azatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene has a molecular weight of 281.31 g/mol, XLogP of 5.37, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,4,6-trimethylphenyl)-2,5,11-trioxa-8-azatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene is sourced from PubChem (CID 59573108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).