2-(1-cyanopropyldiazenyl)butanenitrile

C8H12N4 — CID 13080243

IUPAC2-(1-cyanopropyldiazenyl)butanenitrile
SMILESCCC(C#N)/N=N/C(C#N)CC
InChIInChI=1S/C8H12N4/c1-3-7(5-9)11-12-8(4-2)6-10/h7-8H,3-4H2,1-2H3/b12-11+
InChIKeyYAAYJRKCGZQWCB-VAWYXSNFSA-N
MW164.21 g/mol
LogP2.04
Rot. Bonds4

About 2-(1-cyanopropyldiazenyl)butanenitrile

2-(1-cyanopropyldiazenyl)butanenitrile (PubChem CID 13080243) has the molecular formula C8H12N4 and a molecular weight of 164.21 g/mol. Its IUPAC name is 2-(1-cyanopropyldiazenyl)butanenitrile.

Molecular Properties

Compound Name2-(1-cyanopropyldiazenyl)butanenitrile
PubChem CID13080243
Molecular FormulaC8H12N4
Molecular Weight164.21 g/mol
Exact Mass164.11
IUPAC Name2-(1-cyanopropyldiazenyl)butanenitrile
SMILESCCC(C#N)/N=N/C(C#N)CC
InChIInChI=1S/C8H12N4/c1-3-7(5-9)11-12-8(4-2)6-10/h7-8H,3-4H2,1-2H3/b12-11+
InChIKeyYAAYJRKCGZQWCB-VAWYXSNFSA-N
XLogP2.04
TPSA72.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 52.04
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-(1-cyanopropyldiazenyl)butanenitrile?
The IUPAC name of 2-(1-cyanopropyldiazenyl)butanenitrile (CID 13080243) is 2-(1-cyanopropyldiazenyl)butanenitrile.
What is the SMILES notation for 2-(1-cyanopropyldiazenyl)butanenitrile?
The canonical SMILES for 2-(1-cyanopropyldiazenyl)butanenitrile is CCC(C#N)/N=N/C(C#N)CC.
What is the InChIKey of 2-(1-cyanopropyldiazenyl)butanenitrile?
The InChIKey is YAAYJRKCGZQWCB-VAWYXSNFSA-N. The full InChI is InChI=1S/C8H12N4/c1-3-7(5-9)11-12-8(4-2)6-10/h7-8H,3-4H2,1-2H3/b12-11+.
What are the key properties of 2-(1-cyanopropyldiazenyl)butanenitrile?
2-(1-cyanopropyldiazenyl)butanenitrile has a molecular weight of 164.21 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyanopropyldiazenyl)butanenitrile is sourced from PubChem (CID 13080243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).