2-[[(4-chlorophenyl)diazenyl]-cyanomethyl]benzonitrile

C15H9ClN4 — CID 71575406

IUPAC2-[[(4-chlorophenyl)diazenyl]-cyanomethyl]benzonitrile
SMILESN#Cc1ccccc1C(C#N)/N=N/c1ccc(Cl)cc1
InChIInChI=1S/C15H9ClN4/c16-12-5-7-13(8-6-12)19-20-15(10-18)14-4-2-1-3-11(14)9-17/h1-8,15H/b20-19+
InChIKeyXWHZYPGETYJAGE-FMQUCBEESA-N
MW280.72 g/mol
LogP4.56
Rot. Bonds3

About 2-[[(4-chlorophenyl)diazenyl]-cyanomethyl]benzonitrile

2-[[(4-chlorophenyl)diazenyl]-cyanomethyl]benzonitrile (PubChem CID 71575406) has the molecular formula C15H9ClN4 and a molecular weight of 280.72 g/mol. Its IUPAC name is 2-[[(4-chlorophenyl)diazenyl]-cyanomethyl]benzonitrile.

Molecular Properties

Compound Name2-[[(4-chlorophenyl)diazenyl]-cyanomethyl]benzonitrile
PubChem CID71575406
Molecular FormulaC15H9ClN4
Molecular Weight280.72 g/mol
Exact Mass280.05
IUPAC Name2-[[(4-chlorophenyl)diazenyl]-cyanomethyl]benzonitrile
SMILESN#Cc1ccccc1C(C#N)/N=N/c1ccc(Cl)cc1
InChIInChI=1S/C15H9ClN4/c16-12-5-7-13(8-6-12)19-20-15(10-18)14-4-2-1-3-11(14)9-17/h1-8,15H/b20-19+
InChIKeyXWHZYPGETYJAGE-FMQUCBEESA-N
XLogP4.56
TPSA72.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.72
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4-chlorophenyl)diazenyl]-cyanomethyl]benzonitrile?
The IUPAC name of 2-[[(4-chlorophenyl)diazenyl]-cyanomethyl]benzonitrile (CID 71575406) is 2-[[(4-chlorophenyl)diazenyl]-cyanomethyl]benzonitrile.
What is the SMILES notation for 2-[[(4-chlorophenyl)diazenyl]-cyanomethyl]benzonitrile?
The canonical SMILES for 2-[[(4-chlorophenyl)diazenyl]-cyanomethyl]benzonitrile is N#Cc1ccccc1C(C#N)/N=N/c1ccc(Cl)cc1.
What is the InChIKey of 2-[[(4-chlorophenyl)diazenyl]-cyanomethyl]benzonitrile?
The InChIKey is XWHZYPGETYJAGE-FMQUCBEESA-N. The full InChI is InChI=1S/C15H9ClN4/c16-12-5-7-13(8-6-12)19-20-15(10-18)14-4-2-1-3-11(14)9-17/h1-8,15H/b20-19+.
What are the key properties of 2-[[(4-chlorophenyl)diazenyl]-cyanomethyl]benzonitrile?
2-[[(4-chlorophenyl)diazenyl]-cyanomethyl]benzonitrile has a molecular weight of 280.72 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-chlorophenyl)diazenyl]-cyanomethyl]benzonitrile is sourced from PubChem (CID 71575406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).