2-(3-cyanopentan-3-yldiazenyl)-2-ethylbutanenitrile

C12H20N4 — CID 22218883

IUPAC2-(3-cyanopentan-3-yldiazenyl)-2-ethylbutanenitrile
SMILESCCC(C#N)(CC)/N=N/C(C#N)(CC)CC
InChIInChI=1S/C12H20N4/c1-5-11(6-2,9-13)15-16-12(7-3,8-4)10-14/h5-8H2,1-4H3/b16-15+
InChIKeyWMLKSBQSUGJNBK-FOCLMDBBSA-N
MW220.32 g/mol
LogP3.60
Rot. Bonds6

About 2-(3-cyanopentan-3-yldiazenyl)-2-ethylbutanenitrile

2-(3-cyanopentan-3-yldiazenyl)-2-ethylbutanenitrile (PubChem CID 22218883) has the molecular formula C12H20N4 and a molecular weight of 220.32 g/mol. Its IUPAC name is 2-(3-cyanopentan-3-yldiazenyl)-2-ethylbutanenitrile.

Molecular Properties

Compound Name2-(3-cyanopentan-3-yldiazenyl)-2-ethylbutanenitrile
PubChem CID22218883
Molecular FormulaC12H20N4
Molecular Weight220.32 g/mol
Exact Mass220.17
IUPAC Name2-(3-cyanopentan-3-yldiazenyl)-2-ethylbutanenitrile
SMILESCCC(C#N)(CC)/N=N/C(C#N)(CC)CC
InChIInChI=1S/C12H20N4/c1-5-11(6-2,9-13)15-16-12(7-3,8-4)10-14/h5-8H2,1-4H3/b16-15+
InChIKeyWMLKSBQSUGJNBK-FOCLMDBBSA-N
XLogP3.60
TPSA72.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 53.60
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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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyanopentan-3-yldiazenyl)-2-ethylbutanenitrile?
The IUPAC name of 2-(3-cyanopentan-3-yldiazenyl)-2-ethylbutanenitrile (CID 22218883) is 2-(3-cyanopentan-3-yldiazenyl)-2-ethylbutanenitrile.
What is the SMILES notation for 2-(3-cyanopentan-3-yldiazenyl)-2-ethylbutanenitrile?
The canonical SMILES for 2-(3-cyanopentan-3-yldiazenyl)-2-ethylbutanenitrile is CCC(C#N)(CC)/N=N/C(C#N)(CC)CC.
What is the InChIKey of 2-(3-cyanopentan-3-yldiazenyl)-2-ethylbutanenitrile?
The InChIKey is WMLKSBQSUGJNBK-FOCLMDBBSA-N. The full InChI is InChI=1S/C12H20N4/c1-5-11(6-2,9-13)15-16-12(7-3,8-4)10-14/h5-8H2,1-4H3/b16-15+.
What are the key properties of 2-(3-cyanopentan-3-yldiazenyl)-2-ethylbutanenitrile?
2-(3-cyanopentan-3-yldiazenyl)-2-ethylbutanenitrile has a molecular weight of 220.32 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyanopentan-3-yldiazenyl)-2-ethylbutanenitrile is sourced from PubChem (CID 22218883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).