2-(2-cyanooctan-2-yldiazenyl)-2-methyloctanenitrile

C18H32N4 — CID 21394077

IUPAC2-(2-cyanooctan-2-yldiazenyl)-2-methyloctanenitrile
SMILESCCCCCCC(C)(C#N)/N=N/C(C)(C#N)CCCCCC
InChIInChI=1S/C18H32N4/c1-5-7-9-11-13-17(3,15-19)21-22-18(4,16-20)14-12-10-8-6-2/h5-14H2,1-4H3/b22-21+
InChIKeyPJOBMUSYCNVOJA-QURGRASLSA-N
MW304.48 g/mol
LogP5.94
Rot. Bonds12

About 2-(2-cyanooctan-2-yldiazenyl)-2-methyloctanenitrile

2-(2-cyanooctan-2-yldiazenyl)-2-methyloctanenitrile (PubChem CID 21394077) has the molecular formula C18H32N4 and a molecular weight of 304.48 g/mol. Its IUPAC name is 2-(2-cyanooctan-2-yldiazenyl)-2-methyloctanenitrile.

Molecular Properties

Compound Name2-(2-cyanooctan-2-yldiazenyl)-2-methyloctanenitrile
PubChem CID21394077
Molecular FormulaC18H32N4
Molecular Weight304.48 g/mol
Exact Mass304.26
IUPAC Name2-(2-cyanooctan-2-yldiazenyl)-2-methyloctanenitrile
SMILESCCCCCCC(C)(C#N)/N=N/C(C)(C#N)CCCCCC
InChIInChI=1S/C18H32N4/c1-5-7-9-11-13-17(3,15-19)21-22-18(4,16-20)14-12-10-8-6-2/h5-14H2,1-4H3/b22-21+
InChIKeyPJOBMUSYCNVOJA-QURGRASLSA-N
XLogP5.94
TPSA72.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.48
LogP ≤ 55.94
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-cyanooctan-2-yldiazenyl)-2-methyloctanenitrile?
The IUPAC name of 2-(2-cyanooctan-2-yldiazenyl)-2-methyloctanenitrile (CID 21394077) is 2-(2-cyanooctan-2-yldiazenyl)-2-methyloctanenitrile.
What is the SMILES notation for 2-(2-cyanooctan-2-yldiazenyl)-2-methyloctanenitrile?
The canonical SMILES for 2-(2-cyanooctan-2-yldiazenyl)-2-methyloctanenitrile is CCCCCCC(C)(C#N)/N=N/C(C)(C#N)CCCCCC.
What is the InChIKey of 2-(2-cyanooctan-2-yldiazenyl)-2-methyloctanenitrile?
The InChIKey is PJOBMUSYCNVOJA-QURGRASLSA-N. The full InChI is InChI=1S/C18H32N4/c1-5-7-9-11-13-17(3,15-19)21-22-18(4,16-20)14-12-10-8-6-2/h5-14H2,1-4H3/b22-21+.
What are the key properties of 2-(2-cyanooctan-2-yldiazenyl)-2-methyloctanenitrile?
2-(2-cyanooctan-2-yldiazenyl)-2-methyloctanenitrile has a molecular weight of 304.48 g/mol, XLogP of 5.94, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanooctan-2-yldiazenyl)-2-methyloctanenitrile is sourced from PubChem (CID 21394077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).