1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaene

C8H6N4 — CID 137135855

IUPAC1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaene
SMILESc1cc2ncc3c[nH]cc3n2n1
InChIInChI=1S/C8H6N4/c1-2-11-12-7-5-9-3-6(7)4-10-8(1)12/h1-5,9H
InChIKeySVLFPCJOIBFFHC-UHFFFAOYSA-N
MW158.16 g/mol
LogP1.21
Rot. Bonds

About 1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaene

1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaene (PubChem CID 137135855) has the molecular formula C8H6N4 and a molecular weight of 158.16 g/mol. Its IUPAC name is 1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaene.

Molecular Properties

Compound Name1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaene
PubChem CID137135855
Molecular FormulaC8H6N4
Molecular Weight158.16 g/mol
Exact Mass158.06
IUPAC Name1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaene
SMILESc1cc2ncc3c[nH]cc3n2n1
InChIInChI=1S/C8H6N4/c1-2-11-12-7-5-9-3-6(7)4-10-8(1)12/h1-5,9H
InChIKeySVLFPCJOIBFFHC-UHFFFAOYSA-N
XLogP1.21
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.16
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaene?
The IUPAC name of 1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaene (CID 137135855) is 1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaene.
What is the SMILES notation for 1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaene?
The canonical SMILES for 1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaene is c1cc2ncc3c[nH]cc3n2n1.
What is the InChIKey of 1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaene?
The InChIKey is SVLFPCJOIBFFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4/c1-2-11-12-7-5-9-3-6(7)4-10-8(1)12/h1-5,9H.
What are the key properties of 1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaene?
1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaene has a molecular weight of 158.16 g/mol, XLogP of 1.21, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaene is sourced from PubChem (CID 137135855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).