5-bromo-12-ethyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9-tetraen-2-one

C13H14BrN3O — CID 166046841

IUPAC5-bromo-12-ethyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9-tetraen-2-one
SMILESCCC1CCn2c(nc3ncc(Br)cc3c2=O)C1
InChIInChI=1S/C13H14BrN3O/c1-2-8-3-4-17-11(5-8)16-12-10(13(17)18)6-9(14)7-15-12/h6-8H,2-5H2,1H3
InChIKeyNEERKDXPMXZQGM-UHFFFAOYSA-N
MW308.18 g/mol
LogP2.53
Rot. Bonds1

About 5-bromo-12-ethyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9-tetraen-2-one

5-bromo-12-ethyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9-tetraen-2-one (PubChem CID 166046841) has the molecular formula C13H14BrN3O and a molecular weight of 308.18 g/mol. Its IUPAC name is 5-bromo-12-ethyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9-tetraen-2-one.

Molecular Properties

Compound Name5-bromo-12-ethyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9-tetraen-2-one
PubChem CID166046841
Molecular FormulaC13H14BrN3O
Molecular Weight308.18 g/mol
Exact Mass307.03
IUPAC Name5-bromo-12-ethyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9-tetraen-2-one
SMILESCCC1CCn2c(nc3ncc(Br)cc3c2=O)C1
InChIInChI=1S/C13H14BrN3O/c1-2-8-3-4-17-11(5-8)16-12-10(13(17)18)6-9(14)7-15-12/h6-8H,2-5H2,1H3
InChIKeyNEERKDXPMXZQGM-UHFFFAOYSA-N
XLogP2.53
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-12-ethyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9-tetraen-2-one?
The IUPAC name of 5-bromo-12-ethyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9-tetraen-2-one (CID 166046841) is 5-bromo-12-ethyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9-tetraen-2-one.
What is the SMILES notation for 5-bromo-12-ethyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9-tetraen-2-one?
The canonical SMILES for 5-bromo-12-ethyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9-tetraen-2-one is CCC1CCn2c(nc3ncc(Br)cc3c2=O)C1.
What is the InChIKey of 5-bromo-12-ethyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9-tetraen-2-one?
The InChIKey is NEERKDXPMXZQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O/c1-2-8-3-4-17-11(5-8)16-12-10(13(17)18)6-9(14)7-15-12/h6-8H,2-5H2,1H3.
What are the key properties of 5-bromo-12-ethyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9-tetraen-2-one?
5-bromo-12-ethyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9-tetraen-2-one has a molecular weight of 308.18 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-12-ethyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9-tetraen-2-one is sourced from PubChem (CID 166046841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).