2-ethyl-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione

C11H11N3O2 — CID 145497331

IUPAC2-ethyl-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
SMILESCCC1Cn2c(=O)cnc3ccc(=O)n1c32
InChIInChI=1S/C11H11N3O2/c1-2-7-6-13-10(16)5-12-8-3-4-9(15)14(7)11(8)13/h3-5,7H,2,6H2,1H3
InChIKeyIMRPUOPFTGTDKT-UHFFFAOYSA-N
MW217.23 g/mol
LogP0.52
Rot. Bonds1

About 2-ethyl-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione

2-ethyl-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione (PubChem CID 145497331) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 2-ethyl-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione.

Molecular Properties

Compound Name2-ethyl-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
PubChem CID145497331
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name2-ethyl-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
SMILESCCC1Cn2c(=O)cnc3ccc(=O)n1c32
InChIInChI=1S/C11H11N3O2/c1-2-7-6-13-10(16)5-12-8-3-4-9(15)14(7)11(8)13/h3-5,7H,2,6H2,1H3
InChIKeyIMRPUOPFTGTDKT-UHFFFAOYSA-N
XLogP0.52
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione?
The IUPAC name of 2-ethyl-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione (CID 145497331) is 2-ethyl-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione.
What is the SMILES notation for 2-ethyl-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione?
The canonical SMILES for 2-ethyl-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione is CCC1Cn2c(=O)cnc3ccc(=O)n1c32.
What is the InChIKey of 2-ethyl-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione?
The InChIKey is IMRPUOPFTGTDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-2-7-6-13-10(16)5-12-8-3-4-9(15)14(7)11(8)13/h3-5,7H,2,6H2,1H3.
What are the key properties of 2-ethyl-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione?
2-ethyl-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione has a molecular weight of 217.23 g/mol, XLogP of 0.52, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione is sourced from PubChem (CID 145497331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).