2,3,5-triazatricyclo[5.2.2.02,6]undeca-3,5-diene

C8H11N3 — CID 70227307

IUPAC2,3,5-triazatricyclo[5.2.2.02,6]undeca-3,5-diene
SMILESc1nc2n(n1)C1CCC2CC1
InChIInChI=1S/C8H11N3/c1-3-7-4-2-6(1)8-9-5-10-11(7)8/h5-7H,1-4H2
InChIKeyCVYNQRKDKMDCRU-UHFFFAOYSA-N
MW149.20 g/mol
LogP1.49
Rot. Bonds

About 2,3,5-triazatricyclo[5.2.2.02,6]undeca-3,5-diene

2,3,5-triazatricyclo[5.2.2.02,6]undeca-3,5-diene (PubChem CID 70227307) has the molecular formula C8H11N3 and a molecular weight of 149.20 g/mol. Its IUPAC name is 2,3,5-triazatricyclo[5.2.2.02,6]undeca-3,5-diene.

Molecular Properties

Compound Name2,3,5-triazatricyclo[5.2.2.02,6]undeca-3,5-diene
PubChem CID70227307
Molecular FormulaC8H11N3
Molecular Weight149.20 g/mol
Exact Mass149.10
IUPAC Name2,3,5-triazatricyclo[5.2.2.02,6]undeca-3,5-diene
SMILESc1nc2n(n1)C1CCC2CC1
InChIInChI=1S/C8H11N3/c1-3-7-4-2-6(1)8-9-5-10-11(7)8/h5-7H,1-4H2
InChIKeyCVYNQRKDKMDCRU-UHFFFAOYSA-N
XLogP1.49
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.20
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-triazatricyclo[5.2.2.02,6]undeca-3,5-diene?
The IUPAC name of 2,3,5-triazatricyclo[5.2.2.02,6]undeca-3,5-diene (CID 70227307) is 2,3,5-triazatricyclo[5.2.2.02,6]undeca-3,5-diene.
What is the SMILES notation for 2,3,5-triazatricyclo[5.2.2.02,6]undeca-3,5-diene?
The canonical SMILES for 2,3,5-triazatricyclo[5.2.2.02,6]undeca-3,5-diene is c1nc2n(n1)C1CCC2CC1.
What is the InChIKey of 2,3,5-triazatricyclo[5.2.2.02,6]undeca-3,5-diene?
The InChIKey is CVYNQRKDKMDCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3/c1-3-7-4-2-6(1)8-9-5-10-11(7)8/h5-7H,1-4H2.
What are the key properties of 2,3,5-triazatricyclo[5.2.2.02,6]undeca-3,5-diene?
2,3,5-triazatricyclo[5.2.2.02,6]undeca-3,5-diene has a molecular weight of 149.20 g/mol, XLogP of 1.49, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-triazatricyclo[5.2.2.02,6]undeca-3,5-diene is sourced from PubChem (CID 70227307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).