2,5-diazabicyclo[2.1.1]hexa-1,4(6)-diene

C4H4N2 — CID 123400656

IUPAC2,5-diazabicyclo[2.1.1]hexa-1,4(6)-diene
SMILESC1=C2CN=C1N2
InChIInChI=1S/C4H4N2/c1-3-2-5-4(1)6-3/h1H,2H2,(H,5,6)
InChIKeyIIIKPJWMRQKWDZ-UHFFFAOYSA-N
MW80.09 g/mol
LogP-0.11
Rot. Bonds

About 2,5-diazabicyclo[2.1.1]hexa-1,4(6)-diene

2,5-diazabicyclo[2.1.1]hexa-1,4(6)-diene (PubChem CID 123400656) has the molecular formula C4H4N2 and a molecular weight of 80.09 g/mol. Its IUPAC name is 2,5-diazabicyclo[2.1.1]hexa-1,4(6)-diene.

Molecular Properties

Compound Name2,5-diazabicyclo[2.1.1]hexa-1,4(6)-diene
PubChem CID123400656
Molecular FormulaC4H4N2
Molecular Weight80.09 g/mol
Exact Mass80.04
IUPAC Name2,5-diazabicyclo[2.1.1]hexa-1,4(6)-diene
SMILESC1=C2CN=C1N2
InChIInChI=1S/C4H4N2/c1-3-2-5-4(1)6-3/h1H,2H2,(H,5,6)
InChIKeyIIIKPJWMRQKWDZ-UHFFFAOYSA-N
XLogP-0.11
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50080.09
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,5-diazabicyclo[2.1.1]hexa-1,4(6)-diene?
The IUPAC name of 2,5-diazabicyclo[2.1.1]hexa-1,4(6)-diene (CID 123400656) is 2,5-diazabicyclo[2.1.1]hexa-1,4(6)-diene.
What is the SMILES notation for 2,5-diazabicyclo[2.1.1]hexa-1,4(6)-diene?
The canonical SMILES for 2,5-diazabicyclo[2.1.1]hexa-1,4(6)-diene is C1=C2CN=C1N2.
What is the InChIKey of 2,5-diazabicyclo[2.1.1]hexa-1,4(6)-diene?
The InChIKey is IIIKPJWMRQKWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2/c1-3-2-5-4(1)6-3/h1H,2H2,(H,5,6).
What are the key properties of 2,5-diazabicyclo[2.1.1]hexa-1,4(6)-diene?
2,5-diazabicyclo[2.1.1]hexa-1,4(6)-diene has a molecular weight of 80.09 g/mol, XLogP of -0.11, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diazabicyclo[2.1.1]hexa-1,4(6)-diene is sourced from PubChem (CID 123400656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).