4,5,10,12-tetrazatricyclo[6.3.1.02,6]dodeca-6,8-diene

C8H12N4 — CID 68527813

IUPAC4,5,10,12-tetrazatricyclo[6.3.1.02,6]dodeca-6,8-diene
SMILESC1=C2C=C3NNCC3C(CN1)N2
InChIInChI=1S/C8H12N4/c1-5-2-9-4-8(11-5)6-3-10-12-7(1)6/h1-2,6,8-12H,3-4H2
InChIKeyIMLFURFVFLMLTM-UHFFFAOYSA-N
MW164.21 g/mol
LogP-0.99
Rot. Bonds

About 4,5,10,12-tetrazatricyclo[6.3.1.02,6]dodeca-6,8-diene

4,5,10,12-tetrazatricyclo[6.3.1.02,6]dodeca-6,8-diene (PubChem CID 68527813) has the molecular formula C8H12N4 and a molecular weight of 164.21 g/mol. Its IUPAC name is 4,5,10,12-tetrazatricyclo[6.3.1.02,6]dodeca-6,8-diene.

Molecular Properties

Compound Name4,5,10,12-tetrazatricyclo[6.3.1.02,6]dodeca-6,8-diene
PubChem CID68527813
Molecular FormulaC8H12N4
Molecular Weight164.21 g/mol
Exact Mass164.11
IUPAC Name4,5,10,12-tetrazatricyclo[6.3.1.02,6]dodeca-6,8-diene
SMILESC1=C2C=C3NNCC3C(CN1)N2
InChIInChI=1S/C8H12N4/c1-5-2-9-4-8(11-5)6-3-10-12-7(1)6/h1-2,6,8-12H,3-4H2
InChIKeyIMLFURFVFLMLTM-UHFFFAOYSA-N
XLogP-0.99
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 5-0.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5,10,12-tetrazatricyclo[6.3.1.02,6]dodeca-6,8-diene?
The IUPAC name of 4,5,10,12-tetrazatricyclo[6.3.1.02,6]dodeca-6,8-diene (CID 68527813) is 4,5,10,12-tetrazatricyclo[6.3.1.02,6]dodeca-6,8-diene.
What is the SMILES notation for 4,5,10,12-tetrazatricyclo[6.3.1.02,6]dodeca-6,8-diene?
The canonical SMILES for 4,5,10,12-tetrazatricyclo[6.3.1.02,6]dodeca-6,8-diene is C1=C2C=C3NNCC3C(CN1)N2.
What is the InChIKey of 4,5,10,12-tetrazatricyclo[6.3.1.02,6]dodeca-6,8-diene?
The InChIKey is IMLFURFVFLMLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4/c1-5-2-9-4-8(11-5)6-3-10-12-7(1)6/h1-2,6,8-12H,3-4H2.
What are the key properties of 4,5,10,12-tetrazatricyclo[6.3.1.02,6]dodeca-6,8-diene?
4,5,10,12-tetrazatricyclo[6.3.1.02,6]dodeca-6,8-diene has a molecular weight of 164.21 g/mol, XLogP of -0.99, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,10,12-tetrazatricyclo[6.3.1.02,6]dodeca-6,8-diene is sourced from PubChem (CID 68527813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).