1,4,6-triazabicyclo[3.2.2]nona-2,5,8-trien-7-one

C6H5N3O — CID 136611180

IUPAC1,4,6-triazabicyclo[3.2.2]nona-2,5,8-trien-7-one
SMILESO=c1nc2ccn1C=CN2
InChIInChI=1S/C6H5N3O/c10-6-8-5-1-3-9(6)4-2-7-5/h1-4H,(H,7,8,10)
InChIKeyNYWJVZWGQYNLLE-UHFFFAOYSA-N
MW135.13 g/mol
LogP0.10
Rot. Bonds

About 1,4,6-triazabicyclo[3.2.2]nona-2,5,8-trien-7-one

1,4,6-triazabicyclo[3.2.2]nona-2,5,8-trien-7-one (PubChem CID 136611180) has the molecular formula C6H5N3O and a molecular weight of 135.13 g/mol. Its IUPAC name is 1,4,6-triazabicyclo[3.2.2]nona-2,5,8-trien-7-one.

Molecular Properties

Compound Name1,4,6-triazabicyclo[3.2.2]nona-2,5,8-trien-7-one
PubChem CID136611180
Molecular FormulaC6H5N3O
Molecular Weight135.13 g/mol
Exact Mass135.04
IUPAC Name1,4,6-triazabicyclo[3.2.2]nona-2,5,8-trien-7-one
SMILESO=c1nc2ccn1C=CN2
InChIInChI=1S/C6H5N3O/c10-6-8-5-1-3-9(6)4-2-7-5/h1-4H,(H,7,8,10)
InChIKeyNYWJVZWGQYNLLE-UHFFFAOYSA-N
XLogP0.10
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.13
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4,6-triazabicyclo[3.2.2]nona-2,5,8-trien-7-one?
The IUPAC name of 1,4,6-triazabicyclo[3.2.2]nona-2,5,8-trien-7-one (CID 136611180) is 1,4,6-triazabicyclo[3.2.2]nona-2,5,8-trien-7-one.
What is the SMILES notation for 1,4,6-triazabicyclo[3.2.2]nona-2,5,8-trien-7-one?
The canonical SMILES for 1,4,6-triazabicyclo[3.2.2]nona-2,5,8-trien-7-one is O=c1nc2ccn1C=CN2.
What is the InChIKey of 1,4,6-triazabicyclo[3.2.2]nona-2,5,8-trien-7-one?
The InChIKey is NYWJVZWGQYNLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3O/c10-6-8-5-1-3-9(6)4-2-7-5/h1-4H,(H,7,8,10).
What are the key properties of 1,4,6-triazabicyclo[3.2.2]nona-2,5,8-trien-7-one?
1,4,6-triazabicyclo[3.2.2]nona-2,5,8-trien-7-one has a molecular weight of 135.13 g/mol, XLogP of 0.10, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,6-triazabicyclo[3.2.2]nona-2,5,8-trien-7-one is sourced from PubChem (CID 136611180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).