2,4-diazabicyclo[3.2.1]octa-1(7),2,5-triene

C6H6N2 — CID 68806408

IUPAC2,4-diazabicyclo[3.2.1]octa-1(7),2,5-triene
SMILESC1=NC2=CC=C(C2)N1
InChIInChI=1S/C6H6N2/c1-2-6-3-5(1)7-4-8-6/h1-2,4H,3H2,(H,7,8)
InChIKeyMEYVSALPXXRZJD-UHFFFAOYSA-N
MW106.13 g/mol
LogP0.79
Rot. Bonds

About 2,4-diazabicyclo[3.2.1]octa-1(7),2,5-triene

2,4-diazabicyclo[3.2.1]octa-1(7),2,5-triene (PubChem CID 68806408) has the molecular formula C6H6N2 and a molecular weight of 106.13 g/mol. Its IUPAC name is 2,4-diazabicyclo[3.2.1]octa-1(7),2,5-triene.

Molecular Properties

Compound Name2,4-diazabicyclo[3.2.1]octa-1(7),2,5-triene
PubChem CID68806408
Molecular FormulaC6H6N2
Molecular Weight106.13 g/mol
Exact Mass106.05
IUPAC Name2,4-diazabicyclo[3.2.1]octa-1(7),2,5-triene
SMILESC1=NC2=CC=C(C2)N1
InChIInChI=1S/C6H6N2/c1-2-6-3-5(1)7-4-8-6/h1-2,4H,3H2,(H,7,8)
InChIKeyMEYVSALPXXRZJD-UHFFFAOYSA-N
XLogP0.79
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500106.13
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,4-diazabicyclo[3.2.1]octa-1(7),2,5-triene?
The IUPAC name of 2,4-diazabicyclo[3.2.1]octa-1(7),2,5-triene (CID 68806408) is 2,4-diazabicyclo[3.2.1]octa-1(7),2,5-triene.
What is the SMILES notation for 2,4-diazabicyclo[3.2.1]octa-1(7),2,5-triene?
The canonical SMILES for 2,4-diazabicyclo[3.2.1]octa-1(7),2,5-triene is C1=NC2=CC=C(C2)N1.
What is the InChIKey of 2,4-diazabicyclo[3.2.1]octa-1(7),2,5-triene?
The InChIKey is MEYVSALPXXRZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2/c1-2-6-3-5(1)7-4-8-6/h1-2,4H,3H2,(H,7,8).
What are the key properties of 2,4-diazabicyclo[3.2.1]octa-1(7),2,5-triene?
2,4-diazabicyclo[3.2.1]octa-1(7),2,5-triene has a molecular weight of 106.13 g/mol, XLogP of 0.79, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diazabicyclo[3.2.1]octa-1(7),2,5-triene is sourced from PubChem (CID 68806408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).