2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),6,10,12-tetraen-8-one

C10H9N3O — CID 2324372

IUPAC2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),6,10,12-tetraen-8-one
SMILESO=c1nc2n(c3ncccc13)CCC2
InChIInChI=1S/C10H9N3O/c14-10-7-3-1-5-11-9(7)13-6-2-4-8(13)12-10/h1,3,5H,2,4,6H2
InChIKeyPAQBMXVPXRLAPE-UHFFFAOYSA-N
MW187.20 g/mol
LogP0.74
Rot. Bonds

About 2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),6,10,12-tetraen-8-one

2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),6,10,12-tetraen-8-one (PubChem CID 2324372) has the molecular formula C10H9N3O and a molecular weight of 187.20 g/mol. Its IUPAC name is 2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),6,10,12-tetraen-8-one.

Molecular Properties

Compound Name2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),6,10,12-tetraen-8-one
PubChem CID2324372
Molecular FormulaC10H9N3O
Molecular Weight187.20 g/mol
Exact Mass187.07
IUPAC Name2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),6,10,12-tetraen-8-one
SMILESO=c1nc2n(c3ncccc13)CCC2
InChIInChI=1S/C10H9N3O/c14-10-7-3-1-5-11-9(7)13-6-2-4-8(13)12-10/h1,3,5H,2,4,6H2
InChIKeyPAQBMXVPXRLAPE-UHFFFAOYSA-N
XLogP0.74
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),6,10,12-tetraen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),6,10,12-tetraen-8-one?
The IUPAC name of 2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),6,10,12-tetraen-8-one (CID 2324372) is 2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),6,10,12-tetraen-8-one.
What is the SMILES notation for 2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),6,10,12-tetraen-8-one?
The canonical SMILES for 2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),6,10,12-tetraen-8-one is O=c1nc2n(c3ncccc13)CCC2.
What is the InChIKey of 2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),6,10,12-tetraen-8-one?
The InChIKey is PAQBMXVPXRLAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O/c14-10-7-3-1-5-11-9(7)13-6-2-4-8(13)12-10/h1,3,5H,2,4,6H2.
What are the key properties of 2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),6,10,12-tetraen-8-one?
2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),6,10,12-tetraen-8-one has a molecular weight of 187.20 g/mol, XLogP of 0.74, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),6,10,12-tetraen-8-one is sourced from PubChem (CID 2324372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).