4-[azido-(4-cyanophenyl)methyl]benzonitrile

C15H9N5 — CID 54770655

IUPAC4-[azido-(4-cyanophenyl)methyl]benzonitrile
SMILESN#Cc1ccc(C(N=[N+]=[N-])c2ccc(C#N)cc2)cc1
InChIInChI=1S/C15H9N5/c16-9-11-1-5-13(6-2-11)15(19-20-18)14-7-3-12(10-17)4-8-14/h1-8,15H
InChIKeyPLQPFQNVZZDORK-UHFFFAOYSA-N
MW259.27 g/mol
LogP3.83
Rot. Bonds3

About 4-[azido-(4-cyanophenyl)methyl]benzonitrile

4-[azido-(4-cyanophenyl)methyl]benzonitrile (PubChem CID 54770655) has the molecular formula C15H9N5 and a molecular weight of 259.27 g/mol. Its IUPAC name is 4-[azido-(4-cyanophenyl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[azido-(4-cyanophenyl)methyl]benzonitrile
PubChem CID54770655
Molecular FormulaC15H9N5
Molecular Weight259.27 g/mol
Exact Mass259.09
IUPAC Name4-[azido-(4-cyanophenyl)methyl]benzonitrile
SMILESN#Cc1ccc(C(N=[N+]=[N-])c2ccc(C#N)cc2)cc1
InChIInChI=1S/C15H9N5/c16-9-11-1-5-13(6-2-11)15(19-20-18)14-7-3-12(10-17)4-8-14/h1-8,15H
InChIKeyPLQPFQNVZZDORK-UHFFFAOYSA-N
XLogP3.83
TPSA96.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

azane;benzene-1,4-dicarbonitrile
CID 174336566
4-[(2-azidoethylamino)-cyanomethyl]benzonitrile
CID 66188603
4-[(1S,2S,3R)-2-azido-1,3-difluoro-3-(oxan-4-yl)propyl]benzonitrile
CID 166062874
4-[(1R,2S)-2-(4-cyanophenyl)-1,2-dihydroxyethyl]benzonitrile
CID 10912374
4-[1-(4-cyanophenyl)propyl]benzonitrile
CID 143564661
4-[(E)-3-azidohex-1-enyl]benzonitrile
CID 175426297
4-[(R)-chloro(isocyanato)methyl]benzonitrile
CID 124674662
4-[chloro(nitroso)methyl]benzonitrile
CID 90812948
4-(2,4-dihydroxypentan-3-yl)benzonitrile;iron
CID 169008870
4-[(2R)-3-methylbutan-2-yl]benzonitrile
CID 89060357
4-[(4-cyanophenyl)-hydroxymethyl]benzonitrile;ethane
CID 143811392
4-(1-aminoethyl)benzonitrile
CID 11544790

Frequently Asked Questions

What is the IUPAC name of 4-[azido-(4-cyanophenyl)methyl]benzonitrile?
The IUPAC name of 4-[azido-(4-cyanophenyl)methyl]benzonitrile (CID 54770655) is 4-[azido-(4-cyanophenyl)methyl]benzonitrile.
What is the SMILES notation for 4-[azido-(4-cyanophenyl)methyl]benzonitrile?
The canonical SMILES for 4-[azido-(4-cyanophenyl)methyl]benzonitrile is N#Cc1ccc(C(N=[N+]=[N-])c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[azido-(4-cyanophenyl)methyl]benzonitrile?
The InChIKey is PLQPFQNVZZDORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N5/c16-9-11-1-5-13(6-2-11)15(19-20-18)14-7-3-12(10-17)4-8-14/h1-8,15H.
What are the key properties of 4-[azido-(4-cyanophenyl)methyl]benzonitrile?
4-[azido-(4-cyanophenyl)methyl]benzonitrile has a molecular weight of 259.27 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[azido-(4-cyanophenyl)methyl]benzonitrile is sourced from PubChem (CID 54770655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).