2-phenyldiazenylpropanedinitrile

C9H6N4 — CID 22347

IUPAC2-phenyldiazenylpropanedinitrile
SMILESN#CC(C#N)/N=N/c1ccccc1
InChIInChI=1S/C9H6N4/c10-6-9(7-11)13-12-8-4-2-1-3-5-8/h1-5,9H/b13-12+
InChIKeyKLMBASWITNCMTF-OUKQBFOZSA-N
MW170.17 g/mol
LogP2.19
Rot. Bonds2

About 2-phenyldiazenylpropanedinitrile

2-phenyldiazenylpropanedinitrile (PubChem CID 22347) has the molecular formula C9H6N4 and a molecular weight of 170.17 g/mol. Its IUPAC name is 2-phenyldiazenylpropanedinitrile.

Molecular Properties

Compound Name2-phenyldiazenylpropanedinitrile
PubChem CID22347
Molecular FormulaC9H6N4
Molecular Weight170.17 g/mol
Exact Mass170.06
IUPAC Name2-phenyldiazenylpropanedinitrile
SMILESN#CC(C#N)/N=N/c1ccccc1
InChIInChI=1S/C9H6N4/c10-6-9(7-11)13-12-8-4-2-1-3-5-8/h1-5,9H/b13-12+
InChIKeyKLMBASWITNCMTF-OUKQBFOZSA-N
XLogP2.19
TPSA72.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 52.19
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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Related Compounds

Azobenzene
CID 2272
1-Phenyl-3,3-dimethyltriazene
CID 23654
Azidobenzene
CID 69319
Isocyanobenzene
CID 13606
1-Azido-4-fluorobenzene
CID 10887974
((p-Chlorophenyl)azo)malononitrile
CID 13435
(o-Tolylazo)malononitrile
CID 21605
((p-Bromophenyl)azo)malononitrile
CID 21650
1-Phenyl-3,3-diethyltriazene
CID 83091
2-(2-(4-Nitrophenyl)diazenyl)propanedinitrile
CID 19496
1-Azido-4-iodobenzene
CID 3016836
Benzenediazonium
CID 9718

Frequently Asked Questions

What is the IUPAC name of 2-phenyldiazenylpropanedinitrile?
The IUPAC name of 2-phenyldiazenylpropanedinitrile (CID 22347) is 2-phenyldiazenylpropanedinitrile.
What is the SMILES notation for 2-phenyldiazenylpropanedinitrile?
The canonical SMILES for 2-phenyldiazenylpropanedinitrile is N#CC(C#N)/N=N/c1ccccc1.
What is the InChIKey of 2-phenyldiazenylpropanedinitrile?
The InChIKey is KLMBASWITNCMTF-OUKQBFOZSA-N. The full InChI is InChI=1S/C9H6N4/c10-6-9(7-11)13-12-8-4-2-1-3-5-8/h1-5,9H/b13-12+.
What are the key properties of 2-phenyldiazenylpropanedinitrile?
2-phenyldiazenylpropanedinitrile has a molecular weight of 170.17 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyldiazenylpropanedinitrile is sourced from PubChem (CID 22347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).