1,5,8,11-tetrazatricyclo[5.2.2.02,6]undeca-2,4,6,8,10-pentaene

C7H4N4 — CID 131853054

IUPAC1,5,8,11-tetrazatricyclo[5.2.2.02,6]undeca-2,4,6,8,10-pentaene
SMILESc1cc2n3cnc(nc3)c-2n1
InChIInChI=1S/C7H4N4/c1-2-8-6-5(1)11-3-9-7(6)10-4-11/h1-4H
InChIKeyGQUMVIKEZFJTPS-UHFFFAOYSA-N
MW144.14 g/mol
LogP0.67
Rot. Bonds

About 1,5,8,11-tetrazatricyclo[5.2.2.02,6]undeca-2,4,6,8,10-pentaene

1,5,8,11-tetrazatricyclo[5.2.2.02,6]undeca-2,4,6,8,10-pentaene (PubChem CID 131853054) has the molecular formula C7H4N4 and a molecular weight of 144.14 g/mol. Its IUPAC name is 1,5,8,11-tetrazatricyclo[5.2.2.02,6]undeca-2,4,6,8,10-pentaene.

Molecular Properties

Compound Name1,5,8,11-tetrazatricyclo[5.2.2.02,6]undeca-2,4,6,8,10-pentaene
PubChem CID131853054
Molecular FormulaC7H4N4
Molecular Weight144.14 g/mol
Exact Mass144.04
IUPAC Name1,5,8,11-tetrazatricyclo[5.2.2.02,6]undeca-2,4,6,8,10-pentaene
SMILESc1cc2n3cnc(nc3)c-2n1
InChIInChI=1S/C7H4N4/c1-2-8-6-5(1)11-3-9-7(6)10-4-11/h1-4H
InChIKeyGQUMVIKEZFJTPS-UHFFFAOYSA-N
XLogP0.67
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.14
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,5,8,11-tetrazatricyclo[5.2.2.02,6]undeca-2,4,6,8,10-pentaene?
The IUPAC name of 1,5,8,11-tetrazatricyclo[5.2.2.02,6]undeca-2,4,6,8,10-pentaene (CID 131853054) is 1,5,8,11-tetrazatricyclo[5.2.2.02,6]undeca-2,4,6,8,10-pentaene.
What is the SMILES notation for 1,5,8,11-tetrazatricyclo[5.2.2.02,6]undeca-2,4,6,8,10-pentaene?
The canonical SMILES for 1,5,8,11-tetrazatricyclo[5.2.2.02,6]undeca-2,4,6,8,10-pentaene is c1cc2n3cnc(nc3)c-2n1.
What is the InChIKey of 1,5,8,11-tetrazatricyclo[5.2.2.02,6]undeca-2,4,6,8,10-pentaene?
The InChIKey is GQUMVIKEZFJTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N4/c1-2-8-6-5(1)11-3-9-7(6)10-4-11/h1-4H.
What are the key properties of 1,5,8,11-tetrazatricyclo[5.2.2.02,6]undeca-2,4,6,8,10-pentaene?
1,5,8,11-tetrazatricyclo[5.2.2.02,6]undeca-2,4,6,8,10-pentaene has a molecular weight of 144.14 g/mol, XLogP of 0.67, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,8,11-tetrazatricyclo[5.2.2.02,6]undeca-2,4,6,8,10-pentaene is sourced from PubChem (CID 131853054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).