2,5-diazabicyclo[5.4.0]undeca-1,3,4,6,8,10-hexaene

C9H6N2 — CID 129201413

IUPAC2,5-diazabicyclo[5.4.0]undeca-1,3,4,6,8,10-hexaene
SMILESC1=CN=c2ccccc2=CN=1
InChIInChI=1S/C9H6N2/c1-2-4-9-8(3-1)7-10-5-6-11-9/h1-4,6-7H
InChIKeyCLJFDAYAPBKUJW-UHFFFAOYSA-N
MW142.16 g/mol
LogP0.24
Rot. Bonds

About 2,5-diazabicyclo[5.4.0]undeca-1,3,4,6,8,10-hexaene

2,5-diazabicyclo[5.4.0]undeca-1,3,4,6,8,10-hexaene (PubChem CID 129201413) has the molecular formula C9H6N2 and a molecular weight of 142.16 g/mol. Its IUPAC name is 2,5-diazabicyclo[5.4.0]undeca-1,3,4,6,8,10-hexaene.

Molecular Properties

Compound Name2,5-diazabicyclo[5.4.0]undeca-1,3,4,6,8,10-hexaene
PubChem CID129201413
Molecular FormulaC9H6N2
Molecular Weight142.16 g/mol
Exact Mass142.05
IUPAC Name2,5-diazabicyclo[5.4.0]undeca-1,3,4,6,8,10-hexaene
SMILESC1=CN=c2ccccc2=CN=1
InChIInChI=1S/C9H6N2/c1-2-4-9-8(3-1)7-10-5-6-11-9/h1-4,6-7H
InChIKeyCLJFDAYAPBKUJW-UHFFFAOYSA-N
XLogP0.24
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.16
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,5-diazabicyclo[5.4.0]undeca-1,3,4,6,8,10-hexaene?
The IUPAC name of 2,5-diazabicyclo[5.4.0]undeca-1,3,4,6,8,10-hexaene (CID 129201413) is 2,5-diazabicyclo[5.4.0]undeca-1,3,4,6,8,10-hexaene.
What is the SMILES notation for 2,5-diazabicyclo[5.4.0]undeca-1,3,4,6,8,10-hexaene?
The canonical SMILES for 2,5-diazabicyclo[5.4.0]undeca-1,3,4,6,8,10-hexaene is C1=CN=c2ccccc2=CN=1.
What is the InChIKey of 2,5-diazabicyclo[5.4.0]undeca-1,3,4,6,8,10-hexaene?
The InChIKey is CLJFDAYAPBKUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2/c1-2-4-9-8(3-1)7-10-5-6-11-9/h1-4,6-7H.
What are the key properties of 2,5-diazabicyclo[5.4.0]undeca-1,3,4,6,8,10-hexaene?
2,5-diazabicyclo[5.4.0]undeca-1,3,4,6,8,10-hexaene has a molecular weight of 142.16 g/mol, XLogP of 0.24, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diazabicyclo[5.4.0]undeca-1,3,4,6,8,10-hexaene is sourced from PubChem (CID 129201413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).