2,3,8-triazatricyclo[5.2.1.02,6]deca-3,5-diene

C7H9N3 — CID 171511525

IUPAC2,3,8-triazatricyclo[5.2.1.02,6]deca-3,5-diene
SMILESc1cc2n(n1)C1CNC2C1
InChIInChI=1S/C7H9N3/c1-2-9-10-5-3-6(7(1)10)8-4-5/h1-2,5-6,8H,3-4H2
InChIKeyBGMONVBNIFHIDP-UHFFFAOYSA-N
MW135.17 g/mol
LogP0.47
Rot. Bonds

About 2,3,8-triazatricyclo[5.2.1.02,6]deca-3,5-diene

2,3,8-triazatricyclo[5.2.1.02,6]deca-3,5-diene (PubChem CID 171511525) has the molecular formula C7H9N3 and a molecular weight of 135.17 g/mol. Its IUPAC name is 2,3,8-triazatricyclo[5.2.1.02,6]deca-3,5-diene.

Molecular Properties

Compound Name2,3,8-triazatricyclo[5.2.1.02,6]deca-3,5-diene
PubChem CID171511525
Molecular FormulaC7H9N3
Molecular Weight135.17 g/mol
Exact Mass135.08
IUPAC Name2,3,8-triazatricyclo[5.2.1.02,6]deca-3,5-diene
SMILESc1cc2n(n1)C1CNC2C1
InChIInChI=1S/C7H9N3/c1-2-9-10-5-3-6(7(1)10)8-4-5/h1-2,5-6,8H,3-4H2
InChIKeyBGMONVBNIFHIDP-UHFFFAOYSA-N
XLogP0.47
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.17
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3,8-triazatricyclo[5.2.1.02,6]deca-3,5-diene?
The IUPAC name of 2,3,8-triazatricyclo[5.2.1.02,6]deca-3,5-diene (CID 171511525) is 2,3,8-triazatricyclo[5.2.1.02,6]deca-3,5-diene.
What is the SMILES notation for 2,3,8-triazatricyclo[5.2.1.02,6]deca-3,5-diene?
The canonical SMILES for 2,3,8-triazatricyclo[5.2.1.02,6]deca-3,5-diene is c1cc2n(n1)C1CNC2C1.
What is the InChIKey of 2,3,8-triazatricyclo[5.2.1.02,6]deca-3,5-diene?
The InChIKey is BGMONVBNIFHIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3/c1-2-9-10-5-3-6(7(1)10)8-4-5/h1-2,5-6,8H,3-4H2.
What are the key properties of 2,3,8-triazatricyclo[5.2.1.02,6]deca-3,5-diene?
2,3,8-triazatricyclo[5.2.1.02,6]deca-3,5-diene has a molecular weight of 135.17 g/mol, XLogP of 0.47, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,8-triazatricyclo[5.2.1.02,6]deca-3,5-diene is sourced from PubChem (CID 171511525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).