4,5,12-triazatricyclo[6.3.1.02,6]dodeca-6,8-diene

C9H13N3 — CID 68529868

IUPAC4,5,12-triazatricyclo[6.3.1.02,6]dodeca-6,8-diene
SMILESC1=C2C=C3NNCC3C(CC1)N2
InChIInChI=1S/C9H13N3/c1-2-6-4-9-7(5-10-12-9)8(3-1)11-6/h2,4,7-8,10-12H,1,3,5H2
InChIKeyPMZSBVKKSPAGMB-UHFFFAOYSA-N
MW163.22 g/mol
LogP0.24
Rot. Bonds

About 4,5,12-triazatricyclo[6.3.1.02,6]dodeca-6,8-diene

4,5,12-triazatricyclo[6.3.1.02,6]dodeca-6,8-diene (PubChem CID 68529868) has the molecular formula C9H13N3 and a molecular weight of 163.22 g/mol. Its IUPAC name is 4,5,12-triazatricyclo[6.3.1.02,6]dodeca-6,8-diene.

Molecular Properties

Compound Name4,5,12-triazatricyclo[6.3.1.02,6]dodeca-6,8-diene
PubChem CID68529868
Molecular FormulaC9H13N3
Molecular Weight163.22 g/mol
Exact Mass163.11
IUPAC Name4,5,12-triazatricyclo[6.3.1.02,6]dodeca-6,8-diene
SMILESC1=C2C=C3NNCC3C(CC1)N2
InChIInChI=1S/C9H13N3/c1-2-6-4-9-7(5-10-12-9)8(3-1)11-6/h2,4,7-8,10-12H,1,3,5H2
InChIKeyPMZSBVKKSPAGMB-UHFFFAOYSA-N
XLogP0.24
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5,12-triazatricyclo[6.3.1.02,6]dodeca-6,8-diene?
The IUPAC name of 4,5,12-triazatricyclo[6.3.1.02,6]dodeca-6,8-diene (CID 68529868) is 4,5,12-triazatricyclo[6.3.1.02,6]dodeca-6,8-diene.
What is the SMILES notation for 4,5,12-triazatricyclo[6.3.1.02,6]dodeca-6,8-diene?
The canonical SMILES for 4,5,12-triazatricyclo[6.3.1.02,6]dodeca-6,8-diene is C1=C2C=C3NNCC3C(CC1)N2.
What is the InChIKey of 4,5,12-triazatricyclo[6.3.1.02,6]dodeca-6,8-diene?
The InChIKey is PMZSBVKKSPAGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3/c1-2-6-4-9-7(5-10-12-9)8(3-1)11-6/h2,4,7-8,10-12H,1,3,5H2.
What are the key properties of 4,5,12-triazatricyclo[6.3.1.02,6]dodeca-6,8-diene?
4,5,12-triazatricyclo[6.3.1.02,6]dodeca-6,8-diene has a molecular weight of 163.22 g/mol, XLogP of 0.24, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,12-triazatricyclo[6.3.1.02,6]dodeca-6,8-diene is sourced from PubChem (CID 68529868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).