2-(2-cyanoheptan-2-yldiazenyl)-2-methylheptanenitrile

C16H28N4 — CID 6453657

IUPAC2-(2-cyanoheptan-2-yldiazenyl)-2-methylheptanenitrile
SMILESCCCCCC(C)(C#N)/N=N/C(C)(C#N)CCCCC
InChIInChI=1S/C16H28N4/c1-5-7-9-11-15(3,13-17)19-20-16(4,14-18)12-10-8-6-2/h5-12H2,1-4H3/b20-19+
InChIKeyYPOBABYXHVGKRT-FMQUCBEESA-N
MW276.43 g/mol
LogP5.16
Rot. Bonds10

About 2-(2-cyanoheptan-2-yldiazenyl)-2-methylheptanenitrile

2-(2-cyanoheptan-2-yldiazenyl)-2-methylheptanenitrile (PubChem CID 6453657) has the molecular formula C16H28N4 and a molecular weight of 276.43 g/mol. Its IUPAC name is 2-(2-cyanoheptan-2-yldiazenyl)-2-methylheptanenitrile.

Molecular Properties

Compound Name2-(2-cyanoheptan-2-yldiazenyl)-2-methylheptanenitrile
PubChem CID6453657
Molecular FormulaC16H28N4
Molecular Weight276.43 g/mol
Exact Mass276.23
IUPAC Name2-(2-cyanoheptan-2-yldiazenyl)-2-methylheptanenitrile
SMILESCCCCCC(C)(C#N)/N=N/C(C)(C#N)CCCCC
InChIInChI=1S/C16H28N4/c1-5-7-9-11-15(3,13-17)19-20-16(4,14-18)12-10-8-6-2/h5-12H2,1-4H3/b20-19+
InChIKeyYPOBABYXHVGKRT-FMQUCBEESA-N
XLogP5.16
TPSA72.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.43
LogP ≤ 55.16
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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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanoheptan-2-yldiazenyl)-2-methylheptanenitrile?
The IUPAC name of 2-(2-cyanoheptan-2-yldiazenyl)-2-methylheptanenitrile (CID 6453657) is 2-(2-cyanoheptan-2-yldiazenyl)-2-methylheptanenitrile.
What is the SMILES notation for 2-(2-cyanoheptan-2-yldiazenyl)-2-methylheptanenitrile?
The canonical SMILES for 2-(2-cyanoheptan-2-yldiazenyl)-2-methylheptanenitrile is CCCCCC(C)(C#N)/N=N/C(C)(C#N)CCCCC.
What is the InChIKey of 2-(2-cyanoheptan-2-yldiazenyl)-2-methylheptanenitrile?
The InChIKey is YPOBABYXHVGKRT-FMQUCBEESA-N. The full InChI is InChI=1S/C16H28N4/c1-5-7-9-11-15(3,13-17)19-20-16(4,14-18)12-10-8-6-2/h5-12H2,1-4H3/b20-19+.
What are the key properties of 2-(2-cyanoheptan-2-yldiazenyl)-2-methylheptanenitrile?
2-(2-cyanoheptan-2-yldiazenyl)-2-methylheptanenitrile has a molecular weight of 276.43 g/mol, XLogP of 5.16, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanoheptan-2-yldiazenyl)-2-methylheptanenitrile is sourced from PubChem (CID 6453657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).