4,5,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(13),7,9,11-tetraene

C9H10N4 — CID 67871841

IUPAC4,5,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(13),7,9,11-tetraene
SMILESC1=CC2NNCC2C2=CN=NC2=C1
InChIInChI=1S/C9H10N4/c1-2-8-6(4-10-12-8)7-5-11-13-9(7)3-1/h1-4,7,9,11,13H,5H2
InChIKeyCNPSIJQETBMUKK-UHFFFAOYSA-N
MW174.21 g/mol
LogP0.88
Rot. Bonds

About 4,5,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(13),7,9,11-tetraene

4,5,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(13),7,9,11-tetraene (PubChem CID 67871841) has the molecular formula C9H10N4 and a molecular weight of 174.21 g/mol. Its IUPAC name is 4,5,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(13),7,9,11-tetraene.

Molecular Properties

Compound Name4,5,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(13),7,9,11-tetraene
PubChem CID67871841
Molecular FormulaC9H10N4
Molecular Weight174.21 g/mol
Exact Mass174.09
IUPAC Name4,5,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(13),7,9,11-tetraene
SMILESC1=CC2NNCC2C2=CN=NC2=C1
InChIInChI=1S/C9H10N4/c1-2-8-6(4-10-12-8)7-5-11-13-9(7)3-1/h1-4,7,9,11,13H,5H2
InChIKeyCNPSIJQETBMUKK-UHFFFAOYSA-N
XLogP0.88
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.21
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(13),7,9,11-tetraene?
The IUPAC name of 4,5,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(13),7,9,11-tetraene (CID 67871841) is 4,5,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(13),7,9,11-tetraene.
What is the SMILES notation for 4,5,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(13),7,9,11-tetraene?
The canonical SMILES for 4,5,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(13),7,9,11-tetraene is C1=CC2NNCC2C2=CN=NC2=C1.
What is the InChIKey of 4,5,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(13),7,9,11-tetraene?
The InChIKey is CNPSIJQETBMUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4/c1-2-8-6(4-10-12-8)7-5-11-13-9(7)3-1/h1-4,7,9,11,13H,5H2.
What are the key properties of 4,5,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(13),7,9,11-tetraene?
4,5,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(13),7,9,11-tetraene has a molecular weight of 174.21 g/mol, XLogP of 0.88, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(13),7,9,11-tetraene is sourced from PubChem (CID 67871841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).