2,3-diazabicyclo[2.2.2]oct-5-ene-2-carbonitrile

C7H9N3 — CID 15134097

IUPAC2,3-diazabicyclo[2.2.2]oct-5-ene-2-carbonitrile
SMILESN#CN1NC2C=CC1CC2
InChIInChI=1S/C7H9N3/c8-5-10-7-3-1-6(9-10)2-4-7/h1,3,6-7,9H,2,4H2
InChIKeyZIPYTPHKFFSLCF-UHFFFAOYSA-N
MW135.17 g/mol
LogP0.37
Rot. Bonds

About 2,3-diazabicyclo[2.2.2]oct-5-ene-2-carbonitrile

2,3-diazabicyclo[2.2.2]oct-5-ene-2-carbonitrile (PubChem CID 15134097) has the molecular formula C7H9N3 and a molecular weight of 135.17 g/mol. Its IUPAC name is 2,3-diazabicyclo[2.2.2]oct-5-ene-2-carbonitrile.

Molecular Properties

Compound Name2,3-diazabicyclo[2.2.2]oct-5-ene-2-carbonitrile
PubChem CID15134097
Molecular FormulaC7H9N3
Molecular Weight135.17 g/mol
Exact Mass135.08
IUPAC Name2,3-diazabicyclo[2.2.2]oct-5-ene-2-carbonitrile
SMILESN#CN1NC2C=CC1CC2
InChIInChI=1S/C7H9N3/c8-5-10-7-3-1-6(9-10)2-4-7/h1,3,6-7,9H,2,4H2
InChIKeyZIPYTPHKFFSLCF-UHFFFAOYSA-N
XLogP0.37
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.17
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-diazabicyclo[2.2.2]oct-5-ene-2-carbonitrile?
The IUPAC name of 2,3-diazabicyclo[2.2.2]oct-5-ene-2-carbonitrile (CID 15134097) is 2,3-diazabicyclo[2.2.2]oct-5-ene-2-carbonitrile.
What is the SMILES notation for 2,3-diazabicyclo[2.2.2]oct-5-ene-2-carbonitrile?
The canonical SMILES for 2,3-diazabicyclo[2.2.2]oct-5-ene-2-carbonitrile is N#CN1NC2C=CC1CC2.
What is the InChIKey of 2,3-diazabicyclo[2.2.2]oct-5-ene-2-carbonitrile?
The InChIKey is ZIPYTPHKFFSLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3/c8-5-10-7-3-1-6(9-10)2-4-7/h1,3,6-7,9H,2,4H2.
What are the key properties of 2,3-diazabicyclo[2.2.2]oct-5-ene-2-carbonitrile?
2,3-diazabicyclo[2.2.2]oct-5-ene-2-carbonitrile has a molecular weight of 135.17 g/mol, XLogP of 0.37, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diazabicyclo[2.2.2]oct-5-ene-2-carbonitrile is sourced from PubChem (CID 15134097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).