1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one

C9H9N3O — CID 63822991

IUPAC1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
SMILESO=c1c2c(nc3cc[nH]n13)CCC2
InChIInChI=1S/C9H9N3O/c13-9-6-2-1-3-7(6)11-8-4-5-10-12(8)9/h4-5,10H,1-3H2
InChIKeyYWMNQMYLYOZVHT-UHFFFAOYSA-N
MW175.19 g/mol
LogP0.51
Rot. Bonds

About 1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one

1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one (PubChem CID 63822991) has the molecular formula C9H9N3O and a molecular weight of 175.19 g/mol. Its IUPAC name is 1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one.

Molecular Properties

Compound Name1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
PubChem CID63822991
Molecular FormulaC9H9N3O
Molecular Weight175.19 g/mol
Exact Mass175.07
IUPAC Name1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
SMILESO=c1c2c(nc3cc[nH]n13)CCC2
InChIInChI=1S/C9H9N3O/c13-9-6-2-1-3-7(6)11-8-4-5-10-12(8)9/h4-5,10H,1-3H2
InChIKeyYWMNQMYLYOZVHT-UHFFFAOYSA-N
XLogP0.51
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
The IUPAC name of 1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one (CID 63822991) is 1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one.
What is the SMILES notation for 1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
The canonical SMILES for 1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one is O=c1c2c(nc3cc[nH]n13)CCC2.
What is the InChIKey of 1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
The InChIKey is YWMNQMYLYOZVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O/c13-9-6-2-1-3-7(6)11-8-4-5-10-12(8)9/h4-5,10H,1-3H2.
What are the key properties of 1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one has a molecular weight of 175.19 g/mol, XLogP of 0.51, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one is sourced from PubChem (CID 63822991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).