4,5,11-triazatricyclo[6.2.1.02,6]undeca-6,8-diene

C8H11N3 — CID 68530185

IUPAC4,5,11-triazatricyclo[6.2.1.02,6]undeca-6,8-diene
SMILESC1=C2C=C3NNCC3C(C1)N2
InChIInChI=1S/C8H11N3/c1-2-7-6-4-9-11-8(6)3-5(1)10-7/h1,3,6-7,9-11H,2,4H2
InChIKeyWHXDZTRSTZINFI-UHFFFAOYSA-N
MW149.20 g/mol
LogP-0.15
Rot. Bonds

About 4,5,11-triazatricyclo[6.2.1.02,6]undeca-6,8-diene

4,5,11-triazatricyclo[6.2.1.02,6]undeca-6,8-diene (PubChem CID 68530185) has the molecular formula C8H11N3 and a molecular weight of 149.20 g/mol. Its IUPAC name is 4,5,11-triazatricyclo[6.2.1.02,6]undeca-6,8-diene.

Molecular Properties

Compound Name4,5,11-triazatricyclo[6.2.1.02,6]undeca-6,8-diene
PubChem CID68530185
Molecular FormulaC8H11N3
Molecular Weight149.20 g/mol
Exact Mass149.10
IUPAC Name4,5,11-triazatricyclo[6.2.1.02,6]undeca-6,8-diene
SMILESC1=C2C=C3NNCC3C(C1)N2
InChIInChI=1S/C8H11N3/c1-2-7-6-4-9-11-8(6)3-5(1)10-7/h1,3,6-7,9-11H,2,4H2
InChIKeyWHXDZTRSTZINFI-UHFFFAOYSA-N
XLogP-0.15
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.20
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5,11-triazatricyclo[6.2.1.02,6]undeca-6,8-diene?
The IUPAC name of 4,5,11-triazatricyclo[6.2.1.02,6]undeca-6,8-diene (CID 68530185) is 4,5,11-triazatricyclo[6.2.1.02,6]undeca-6,8-diene.
What is the SMILES notation for 4,5,11-triazatricyclo[6.2.1.02,6]undeca-6,8-diene?
The canonical SMILES for 4,5,11-triazatricyclo[6.2.1.02,6]undeca-6,8-diene is C1=C2C=C3NNCC3C(C1)N2.
What is the InChIKey of 4,5,11-triazatricyclo[6.2.1.02,6]undeca-6,8-diene?
The InChIKey is WHXDZTRSTZINFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3/c1-2-7-6-4-9-11-8(6)3-5(1)10-7/h1,3,6-7,9-11H,2,4H2.
What are the key properties of 4,5,11-triazatricyclo[6.2.1.02,6]undeca-6,8-diene?
4,5,11-triazatricyclo[6.2.1.02,6]undeca-6,8-diene has a molecular weight of 149.20 g/mol, XLogP of -0.15, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,11-triazatricyclo[6.2.1.02,6]undeca-6,8-diene is sourced from PubChem (CID 68530185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).