4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene

C8H11N3 — CID 72716690

IUPAC4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene
SMILESc1n[nH]c2c1C1CCC(C2)N1
InChIInChI=1S/C8H11N3/c1-2-7-6-4-9-11-8(6)3-5(1)10-7/h4-5,7,10H,1-3H2,(H,9,11)
InChIKeyJJOHBLREPXKCGS-UHFFFAOYSA-N
MW149.20 g/mol
LogP0.76
Rot. Bonds

About 4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene

4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene (PubChem CID 72716690) 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-2(6),3-diene.

Molecular Properties

Compound Name4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene
PubChem CID72716690
Molecular FormulaC8H11N3
Molecular Weight149.20 g/mol
Exact Mass149.10
IUPAC Name4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene
SMILESc1n[nH]c2c1C1CCC(C2)N1
InChIInChI=1S/C8H11N3/c1-2-7-6-4-9-11-8(6)3-5(1)10-7/h4-5,7,10H,1-3H2,(H,9,11)
InChIKeyJJOHBLREPXKCGS-UHFFFAOYSA-N
XLogP0.76
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.20
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene?
The IUPAC name of 4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene (CID 72716690) is 4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene.
What is the SMILES notation for 4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene?
The canonical SMILES for 4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene is c1n[nH]c2c1C1CCC(C2)N1.
What is the InChIKey of 4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene?
The InChIKey is JJOHBLREPXKCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3/c1-2-7-6-4-9-11-8(6)3-5(1)10-7/h4-5,7,10H,1-3H2,(H,9,11).
What are the key properties of 4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene?
4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene has a molecular weight of 149.20 g/mol, XLogP of 0.76, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene is sourced from PubChem (CID 72716690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).