5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,5,7,9,11-hexaene

C9H6N4 — CID 137014851

IUPAC5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,5,7,9,11-hexaene
SMILESc1cc2c(n1)ncc1cnc[nH]c12
InChIInChI=1S/C9H6N4/c1-2-11-9-7(1)8-6(4-12-9)3-10-5-13-8/h1-5H,(H,10,13)
InChIKeyOTRLQODQTCDWPX-UHFFFAOYSA-N
MW170.18 g/mol
LogP1.51
Rot. Bonds

About 5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,5,7,9,11-hexaene

5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,5,7,9,11-hexaene (PubChem CID 137014851) has the molecular formula C9H6N4 and a molecular weight of 170.18 g/mol. Its IUPAC name is 5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,5,7,9,11-hexaene.

Molecular Properties

Compound Name5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,5,7,9,11-hexaene
PubChem CID137014851
Molecular FormulaC9H6N4
Molecular Weight170.18 g/mol
Exact Mass170.06
IUPAC Name5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,5,7,9,11-hexaene
SMILESc1cc2c(n1)ncc1cnc[nH]c12
InChIInChI=1S/C9H6N4/c1-2-11-9-7(1)8-6(4-12-9)3-10-5-13-8/h1-5H,(H,10,13)
InChIKeyOTRLQODQTCDWPX-UHFFFAOYSA-N
XLogP1.51
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.18
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,5,7,9,11-hexaene?
The IUPAC name of 5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,5,7,9,11-hexaene (CID 137014851) is 5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,5,7,9,11-hexaene.
What is the SMILES notation for 5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,5,7,9,11-hexaene?
The canonical SMILES for 5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,5,7,9,11-hexaene is c1cc2c(n1)ncc1cnc[nH]c12.
What is the InChIKey of 5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,5,7,9,11-hexaene?
The InChIKey is OTRLQODQTCDWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N4/c1-2-11-9-7(1)8-6(4-12-9)3-10-5-13-8/h1-5H,(H,10,13).
What are the key properties of 5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,5,7,9,11-hexaene?
5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,5,7,9,11-hexaene has a molecular weight of 170.18 g/mol, XLogP of 1.51, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,5,7,9,11-hexaene is sourced from PubChem (CID 137014851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).