4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene

C9H8N4 — CID 89209681

IUPAC4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene
SMILESC1=NCNc2[nH]c3cnccc3c21
InChIInChI=1S/C9H8N4/c1-2-10-4-8-6(1)7-3-11-5-12-9(7)13-8/h1-4,12-13H,5H2
InChIKeyQROKRPHFNHJMCR-UHFFFAOYSA-N
MW172.19 g/mol
LogP1.36
Rot. Bonds

About 4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene

4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene (PubChem CID 89209681) has the molecular formula C9H8N4 and a molecular weight of 172.19 g/mol. Its IUPAC name is 4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene.

Molecular Properties

Compound Name4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene
PubChem CID89209681
Molecular FormulaC9H8N4
Molecular Weight172.19 g/mol
Exact Mass172.07
IUPAC Name4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene
SMILESC1=NCNc2[nH]c3cnccc3c21
InChIInChI=1S/C9H8N4/c1-2-10-4-8-6(1)7-3-11-5-12-9(7)13-8/h1-4,12-13H,5H2
InChIKeyQROKRPHFNHJMCR-UHFFFAOYSA-N
XLogP1.36
TPSA53.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.19
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene?
The IUPAC name of 4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene (CID 89209681) is 4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene.
What is the SMILES notation for 4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene?
The canonical SMILES for 4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene is C1=NCNc2[nH]c3cnccc3c21.
What is the InChIKey of 4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene?
The InChIKey is QROKRPHFNHJMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4/c1-2-10-4-8-6(1)7-3-11-5-12-9(7)13-8/h1-4,12-13H,5H2.
What are the key properties of 4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene?
4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene has a molecular weight of 172.19 g/mol, XLogP of 1.36, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene is sourced from PubChem (CID 89209681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).