7-(4-chlorophenyl)-6,7-diazabicyclo[3.2.2]non-8-ene-6-carbonitrile

C14H14ClN3 — CID 56688608

IUPAC7-(4-chlorophenyl)-6,7-diazabicyclo[3.2.2]non-8-ene-6-carbonitrile
SMILESN#CN1C2C=CC(CCC2)N1c1ccc(Cl)cc1
InChIInChI=1S/C14H14ClN3/c15-11-4-6-14(7-5-11)18-13-3-1-2-12(8-9-13)17(18)10-16/h4-9,12-13H,1-3H2
InChIKeyNTHDWJGOQHWGHS-UHFFFAOYSA-N
MW259.74 g/mol
LogP3.34
Rot. Bonds1

About 7-(4-chlorophenyl)-6,7-diazabicyclo[3.2.2]non-8-ene-6-carbonitrile

7-(4-chlorophenyl)-6,7-diazabicyclo[3.2.2]non-8-ene-6-carbonitrile (PubChem CID 56688608) has the molecular formula C14H14ClN3 and a molecular weight of 259.74 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-6,7-diazabicyclo[3.2.2]non-8-ene-6-carbonitrile.

Molecular Properties

Compound Name7-(4-chlorophenyl)-6,7-diazabicyclo[3.2.2]non-8-ene-6-carbonitrile
PubChem CID56688608
Molecular FormulaC14H14ClN3
Molecular Weight259.74 g/mol
Exact Mass259.09
IUPAC Name7-(4-chlorophenyl)-6,7-diazabicyclo[3.2.2]non-8-ene-6-carbonitrile
SMILESN#CN1C2C=CC(CCC2)N1c1ccc(Cl)cc1
InChIInChI=1S/C14H14ClN3/c15-11-4-6-14(7-5-11)18-13-3-1-2-12(8-9-13)17(18)10-16/h4-9,12-13H,1-3H2
InChIKeyNTHDWJGOQHWGHS-UHFFFAOYSA-N
XLogP3.34
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.74
LogP ≤ 53.34
H-Bond Donors ≤ 50
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 7-(4-chlorophenyl)-6,7-diazabicyclo[3.2.2]non-8-ene-6-carbonitrile?
The IUPAC name of 7-(4-chlorophenyl)-6,7-diazabicyclo[3.2.2]non-8-ene-6-carbonitrile (CID 56688608) is 7-(4-chlorophenyl)-6,7-diazabicyclo[3.2.2]non-8-ene-6-carbonitrile.
What is the SMILES notation for 7-(4-chlorophenyl)-6,7-diazabicyclo[3.2.2]non-8-ene-6-carbonitrile?
The canonical SMILES for 7-(4-chlorophenyl)-6,7-diazabicyclo[3.2.2]non-8-ene-6-carbonitrile is N#CN1C2C=CC(CCC2)N1c1ccc(Cl)cc1.
What is the InChIKey of 7-(4-chlorophenyl)-6,7-diazabicyclo[3.2.2]non-8-ene-6-carbonitrile?
The InChIKey is NTHDWJGOQHWGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3/c15-11-4-6-14(7-5-11)18-13-3-1-2-12(8-9-13)17(18)10-16/h4-9,12-13H,1-3H2.
What are the key properties of 7-(4-chlorophenyl)-6,7-diazabicyclo[3.2.2]non-8-ene-6-carbonitrile?
7-(4-chlorophenyl)-6,7-diazabicyclo[3.2.2]non-8-ene-6-carbonitrile has a molecular weight of 259.74 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-6,7-diazabicyclo[3.2.2]non-8-ene-6-carbonitrile is sourced from PubChem (CID 56688608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).