2-(2-cyanobutan-2-yldiazenyl)-2-methylheptanenitrile

C13H22N4 — CID 6453665

IUPAC2-(2-cyanobutan-2-yldiazenyl)-2-methylheptanenitrile
SMILESCCCCCC(C)(C#N)/N=N/C(C)(C#N)CC
InChIInChI=1S/C13H22N4/c1-5-7-8-9-13(4,11-15)17-16-12(3,6-2)10-14/h5-9H2,1-4H3/b17-16+
InChIKeyMJPZRJSNPUHYTF-WUKNDPDISA-N
MW234.35 g/mol
LogP3.99
Rot. Bonds7

About 2-(2-cyanobutan-2-yldiazenyl)-2-methylheptanenitrile

2-(2-cyanobutan-2-yldiazenyl)-2-methylheptanenitrile (PubChem CID 6453665) has the molecular formula C13H22N4 and a molecular weight of 234.35 g/mol. Its IUPAC name is 2-(2-cyanobutan-2-yldiazenyl)-2-methylheptanenitrile.

Molecular Properties

Compound Name2-(2-cyanobutan-2-yldiazenyl)-2-methylheptanenitrile
PubChem CID6453665
Molecular FormulaC13H22N4
Molecular Weight234.35 g/mol
Exact Mass234.18
IUPAC Name2-(2-cyanobutan-2-yldiazenyl)-2-methylheptanenitrile
SMILESCCCCCC(C)(C#N)/N=N/C(C)(C#N)CC
InChIInChI=1S/C13H22N4/c1-5-7-8-9-13(4,11-15)17-16-12(3,6-2)10-14/h5-9H2,1-4H3/b17-16+
InChIKeyMJPZRJSNPUHYTF-WUKNDPDISA-N
XLogP3.99
TPSA72.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.35
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Pentanenitrile, 2,2'-(1,2-diazenediyl)bis[2-methyl-
CID 206038
Heptanenitrile, 2,2'-azobis[2-methyl-
CID 6453657
Heptanenitrile, 2-[2-(1-cyano-1-methylbutyl)diazenyl]-2-methyl-
CID 6453658
Pentanenitrile, 2-[2-(1-cyano-1-methylpropyl)diazenyl]-2-methyl-
CID 18913437
2,2'-Azobis(2,4-dimethylvaleronitrile)
CID 91537
1-(tert-Butylazo)-1-cyclohexanecarbonitrile
CID 91298
1-[2-(1,1-Dimethylpropyl)diazenyl]cyclohexanecarbonitrile
CID 91932
2,2'-(1,2-Diazenediyl)bis(2-methyloctanenitrile)
CID 21394077
2,2'-Azobis(2,4-diethylvaleronitrile)
CID 54040720
1-Azidocyclododecanecarbonitrile
CID 24974192
4-[(4-Cyano-2-methylpentan-2-yl)diazenyl]-2,4-dimethylpentanenitrile
CID 9837806
2-(2-Cyanohexan-2-yldiazenyl)-2-methylhexanenitrile
CID 14592126

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanobutan-2-yldiazenyl)-2-methylheptanenitrile?
The IUPAC name of 2-(2-cyanobutan-2-yldiazenyl)-2-methylheptanenitrile (CID 6453665) is 2-(2-cyanobutan-2-yldiazenyl)-2-methylheptanenitrile.
What is the SMILES notation for 2-(2-cyanobutan-2-yldiazenyl)-2-methylheptanenitrile?
The canonical SMILES for 2-(2-cyanobutan-2-yldiazenyl)-2-methylheptanenitrile is CCCCCC(C)(C#N)/N=N/C(C)(C#N)CC.
What is the InChIKey of 2-(2-cyanobutan-2-yldiazenyl)-2-methylheptanenitrile?
The InChIKey is MJPZRJSNPUHYTF-WUKNDPDISA-N. The full InChI is InChI=1S/C13H22N4/c1-5-7-8-9-13(4,11-15)17-16-12(3,6-2)10-14/h5-9H2,1-4H3/b17-16+.
What are the key properties of 2-(2-cyanobutan-2-yldiazenyl)-2-methylheptanenitrile?
2-(2-cyanobutan-2-yldiazenyl)-2-methylheptanenitrile has a molecular weight of 234.35 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanobutan-2-yldiazenyl)-2-methylheptanenitrile is sourced from PubChem (CID 6453665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).