3,5,8,10,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaene

C8H7N5 — CID 67966782

IUPAC3,5,8,10,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaene
SMILESc1cc2c(nn1)NCc1[nH]cnc1-2
InChIInChI=1S/C8H7N5/c1-2-12-13-8-5(1)7-6(3-9-8)10-4-11-7/h1-2,4H,3H2,(H,9,13)(H,10,11)
InChIKeyXAFMJRZEBSDPJP-UHFFFAOYSA-N
MW173.18 g/mol
LogP0.79
Rot. Bonds

About 3,5,8,10,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaene

3,5,8,10,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaene (PubChem CID 67966782) has the molecular formula C8H7N5 and a molecular weight of 173.18 g/mol. Its IUPAC name is 3,5,8,10,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaene.

Molecular Properties

Compound Name3,5,8,10,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaene
PubChem CID67966782
Molecular FormulaC8H7N5
Molecular Weight173.18 g/mol
Exact Mass173.07
IUPAC Name3,5,8,10,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaene
SMILESc1cc2c(nn1)NCc1[nH]cnc1-2
InChIInChI=1S/C8H7N5/c1-2-12-13-8-5(1)7-6(3-9-8)10-4-11-7/h1-2,4H,3H2,(H,9,13)(H,10,11)
InChIKeyXAFMJRZEBSDPJP-UHFFFAOYSA-N
XLogP0.79
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.18
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5,8,10,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaene?
The IUPAC name of 3,5,8,10,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaene (CID 67966782) is 3,5,8,10,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaene.
What is the SMILES notation for 3,5,8,10,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaene?
The canonical SMILES for 3,5,8,10,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaene is c1cc2c(nn1)NCc1[nH]cnc1-2.
What is the InChIKey of 3,5,8,10,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaene?
The InChIKey is XAFMJRZEBSDPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N5/c1-2-12-13-8-5(1)7-6(3-9-8)10-4-11-7/h1-2,4H,3H2,(H,9,13)(H,10,11).
What are the key properties of 3,5,8,10,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaene?
3,5,8,10,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaene has a molecular weight of 173.18 g/mol, XLogP of 0.79, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,8,10,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaene is sourced from PubChem (CID 67966782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).