3,4,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene

C8H6N4 — CID 67324242

IUPAC3,4,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene
SMILESC1=CC2C=Cn3nnnc3C2=C1
InChIInChI=1S/C8H6N4/c1-2-6-4-5-12-8(7(6)3-1)9-10-11-12/h1-6H
InChIKeySBBMVLQHZIQRGT-UHFFFAOYSA-N
MW158.16 g/mol
LogP0.73
Rot. Bonds

About 3,4,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene

3,4,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene (PubChem CID 67324242) has the molecular formula C8H6N4 and a molecular weight of 158.16 g/mol. Its IUPAC name is 3,4,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene.

Molecular Properties

Compound Name3,4,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene
PubChem CID67324242
Molecular FormulaC8H6N4
Molecular Weight158.16 g/mol
Exact Mass158.06
IUPAC Name3,4,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene
SMILESC1=CC2C=Cn3nnnc3C2=C1
InChIInChI=1S/C8H6N4/c1-2-6-4-5-12-8(7(6)3-1)9-10-11-12/h1-6H
InChIKeySBBMVLQHZIQRGT-UHFFFAOYSA-N
XLogP0.73
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.16
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene?
The IUPAC name of 3,4,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene (CID 67324242) is 3,4,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene.
What is the SMILES notation for 3,4,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene?
The canonical SMILES for 3,4,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene is C1=CC2C=Cn3nnnc3C2=C1.
What is the InChIKey of 3,4,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene?
The InChIKey is SBBMVLQHZIQRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4/c1-2-6-4-5-12-8(7(6)3-1)9-10-11-12/h1-6H.
What are the key properties of 3,4,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene?
3,4,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene has a molecular weight of 158.16 g/mol, XLogP of 0.73, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene is sourced from PubChem (CID 67324242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).