4,6,7,8,11-pentazatricyclo[6.4.0.02,6]dodeca-1,4-diene

C7H11N5 — CID 129262039

IUPAC4,6,7,8,11-pentazatricyclo[6.4.0.02,6]dodeca-1,4-diene
SMILESC1=NCC2=C3CNCCN3NN12
InChIInChI=1S/C7H11N5/c1-2-11-6(3-8-1)7-4-9-5-12(7)10-11/h5,8,10H,1-4H2
InChIKeyXOYLUKLGLNZFLP-UHFFFAOYSA-N
MW165.20 g/mol
LogP-1.12
Rot. Bonds

About 4,6,7,8,11-pentazatricyclo[6.4.0.02,6]dodeca-1,4-diene

4,6,7,8,11-pentazatricyclo[6.4.0.02,6]dodeca-1,4-diene (PubChem CID 129262039) has the molecular formula C7H11N5 and a molecular weight of 165.20 g/mol. Its IUPAC name is 4,6,7,8,11-pentazatricyclo[6.4.0.02,6]dodeca-1,4-diene.

Molecular Properties

Compound Name4,6,7,8,11-pentazatricyclo[6.4.0.02,6]dodeca-1,4-diene
PubChem CID129262039
Molecular FormulaC7H11N5
Molecular Weight165.20 g/mol
Exact Mass165.10
IUPAC Name4,6,7,8,11-pentazatricyclo[6.4.0.02,6]dodeca-1,4-diene
SMILESC1=NCC2=C3CNCCN3NN12
InChIInChI=1S/C7H11N5/c1-2-11-6(3-8-1)7-4-9-5-12(7)10-11/h5,8,10H,1-4H2
InChIKeyXOYLUKLGLNZFLP-UHFFFAOYSA-N
XLogP-1.12
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.20
LogP ≤ 5-1.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,6,7,8,11-pentazatricyclo[6.4.0.02,6]dodeca-1,4-diene?
The IUPAC name of 4,6,7,8,11-pentazatricyclo[6.4.0.02,6]dodeca-1,4-diene (CID 129262039) is 4,6,7,8,11-pentazatricyclo[6.4.0.02,6]dodeca-1,4-diene.
What is the SMILES notation for 4,6,7,8,11-pentazatricyclo[6.4.0.02,6]dodeca-1,4-diene?
The canonical SMILES for 4,6,7,8,11-pentazatricyclo[6.4.0.02,6]dodeca-1,4-diene is C1=NCC2=C3CNCCN3NN12.
What is the InChIKey of 4,6,7,8,11-pentazatricyclo[6.4.0.02,6]dodeca-1,4-diene?
The InChIKey is XOYLUKLGLNZFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N5/c1-2-11-6(3-8-1)7-4-9-5-12(7)10-11/h5,8,10H,1-4H2.
What are the key properties of 4,6,7,8,11-pentazatricyclo[6.4.0.02,6]dodeca-1,4-diene?
4,6,7,8,11-pentazatricyclo[6.4.0.02,6]dodeca-1,4-diene has a molecular weight of 165.20 g/mol, XLogP of -1.12, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,7,8,11-pentazatricyclo[6.4.0.02,6]dodeca-1,4-diene is sourced from PubChem (CID 129262039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).