2,3,8,10-tetrazabicyclo[5.3.0]deca-1,3,4,6,9-pentaene

C6H4N4 — CID 176523119

IUPAC2,3,8,10-tetrazabicyclo[5.3.0]deca-1,3,4,6,9-pentaene
SMILESC1=CC=c2[nH]cnc2=NN=1
InChIInChI=1S/C6H4N4/c1-2-5-6(8-4-7-5)10-9-3-1/h1-2,4H,(H,7,8,10)
InChIKeyKSANQQHNHNQQCQ-UHFFFAOYSA-N
MW132.13 g/mol
LogP-1.04
Rot. Bonds

About 2,3,8,10-tetrazabicyclo[5.3.0]deca-1,3,4,6,9-pentaene

2,3,8,10-tetrazabicyclo[5.3.0]deca-1,3,4,6,9-pentaene (PubChem CID 176523119) has the molecular formula C6H4N4 and a molecular weight of 132.13 g/mol. Its IUPAC name is 2,3,8,10-tetrazabicyclo[5.3.0]deca-1,3,4,6,9-pentaene.

Molecular Properties

Compound Name2,3,8,10-tetrazabicyclo[5.3.0]deca-1,3,4,6,9-pentaene
PubChem CID176523119
Molecular FormulaC6H4N4
Molecular Weight132.13 g/mol
Exact Mass132.04
IUPAC Name2,3,8,10-tetrazabicyclo[5.3.0]deca-1,3,4,6,9-pentaene
SMILESC1=CC=c2[nH]cnc2=NN=1
InChIInChI=1S/C6H4N4/c1-2-5-6(8-4-7-5)10-9-3-1/h1-2,4H,(H,7,8,10)
InChIKeyKSANQQHNHNQQCQ-UHFFFAOYSA-N
XLogP-1.04
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.13
LogP ≤ 5-1.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3,8,10-tetrazabicyclo[5.3.0]deca-1,3,4,6,9-pentaene?
The IUPAC name of 2,3,8,10-tetrazabicyclo[5.3.0]deca-1,3,4,6,9-pentaene (CID 176523119) is 2,3,8,10-tetrazabicyclo[5.3.0]deca-1,3,4,6,9-pentaene.
What is the SMILES notation for 2,3,8,10-tetrazabicyclo[5.3.0]deca-1,3,4,6,9-pentaene?
The canonical SMILES for 2,3,8,10-tetrazabicyclo[5.3.0]deca-1,3,4,6,9-pentaene is C1=CC=c2[nH]cnc2=NN=1.
What is the InChIKey of 2,3,8,10-tetrazabicyclo[5.3.0]deca-1,3,4,6,9-pentaene?
The InChIKey is KSANQQHNHNQQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N4/c1-2-5-6(8-4-7-5)10-9-3-1/h1-2,4H,(H,7,8,10).
What are the key properties of 2,3,8,10-tetrazabicyclo[5.3.0]deca-1,3,4,6,9-pentaene?
2,3,8,10-tetrazabicyclo[5.3.0]deca-1,3,4,6,9-pentaene has a molecular weight of 132.13 g/mol, XLogP of -1.04, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,8,10-tetrazabicyclo[5.3.0]deca-1,3,4,6,9-pentaene is sourced from PubChem (CID 176523119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).