2,4,8,12-tetrazatricyclo[7.2.1.04,11]dodeca-1(11),2,5,7,9-pentaene

C8H6N4 — CID 123988682

IUPAC2,4,8,12-tetrazatricyclo[7.2.1.04,11]dodeca-1(11),2,5,7,9-pentaene
SMILESC1=Cn2cnc3[nH]c(cc32)N=C1
InChIInChI=1S/C8H6N4/c1-2-9-7-4-6-8(11-7)10-5-12(6)3-1/h1-5,11H
InChIKeyOWTJSQRJTPKRHQ-UHFFFAOYSA-N
MW158.16 g/mol
LogP1.55
Rot. Bonds

About 2,4,8,12-tetrazatricyclo[7.2.1.04,11]dodeca-1(11),2,5,7,9-pentaene

2,4,8,12-tetrazatricyclo[7.2.1.04,11]dodeca-1(11),2,5,7,9-pentaene (PubChem CID 123988682) has the molecular formula C8H6N4 and a molecular weight of 158.16 g/mol. Its IUPAC name is 2,4,8,12-tetrazatricyclo[7.2.1.04,11]dodeca-1(11),2,5,7,9-pentaene.

Molecular Properties

Compound Name2,4,8,12-tetrazatricyclo[7.2.1.04,11]dodeca-1(11),2,5,7,9-pentaene
PubChem CID123988682
Molecular FormulaC8H6N4
Molecular Weight158.16 g/mol
Exact Mass158.06
IUPAC Name2,4,8,12-tetrazatricyclo[7.2.1.04,11]dodeca-1(11),2,5,7,9-pentaene
SMILESC1=Cn2cnc3[nH]c(cc32)N=C1
InChIInChI=1S/C8H6N4/c1-2-9-7-4-6-8(11-7)10-5-12(6)3-1/h1-5,11H
InChIKeyOWTJSQRJTPKRHQ-UHFFFAOYSA-N
XLogP1.55
TPSA45.97 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 ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4,8,12-tetrazatricyclo[7.2.1.04,11]dodeca-1(11),2,5,7,9-pentaene?
The IUPAC name of 2,4,8,12-tetrazatricyclo[7.2.1.04,11]dodeca-1(11),2,5,7,9-pentaene (CID 123988682) is 2,4,8,12-tetrazatricyclo[7.2.1.04,11]dodeca-1(11),2,5,7,9-pentaene.
What is the SMILES notation for 2,4,8,12-tetrazatricyclo[7.2.1.04,11]dodeca-1(11),2,5,7,9-pentaene?
The canonical SMILES for 2,4,8,12-tetrazatricyclo[7.2.1.04,11]dodeca-1(11),2,5,7,9-pentaene is C1=Cn2cnc3[nH]c(cc32)N=C1.
What is the InChIKey of 2,4,8,12-tetrazatricyclo[7.2.1.04,11]dodeca-1(11),2,5,7,9-pentaene?
The InChIKey is OWTJSQRJTPKRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4/c1-2-9-7-4-6-8(11-7)10-5-12(6)3-1/h1-5,11H.
What are the key properties of 2,4,8,12-tetrazatricyclo[7.2.1.04,11]dodeca-1(11),2,5,7,9-pentaene?
2,4,8,12-tetrazatricyclo[7.2.1.04,11]dodeca-1(11),2,5,7,9-pentaene has a molecular weight of 158.16 g/mol, XLogP of 1.55, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,8,12-tetrazatricyclo[7.2.1.04,11]dodeca-1(11),2,5,7,9-pentaene is sourced from PubChem (CID 123988682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).