3-(1-cyanopropan-2-yldiazenyl)butanenitrile

C8H12N4 — CID 14369524

IUPAC3-(1-cyanopropan-2-yldiazenyl)butanenitrile
SMILESCC(CC#N)/N=N/C(C)CC#N
InChIInChI=1S/C8H12N4/c1-7(3-5-9)11-12-8(2)4-6-10/h7-8H,3-4H2,1-2H3/b12-11+
InChIKeyJQGLQTLGPLVLBW-VAWYXSNFSA-N
MW164.21 g/mol
LogP2.04
Rot. Bonds4

About 3-(1-cyanopropan-2-yldiazenyl)butanenitrile

3-(1-cyanopropan-2-yldiazenyl)butanenitrile (PubChem CID 14369524) has the molecular formula C8H12N4 and a molecular weight of 164.21 g/mol. Its IUPAC name is 3-(1-cyanopropan-2-yldiazenyl)butanenitrile.

Molecular Properties

Compound Name3-(1-cyanopropan-2-yldiazenyl)butanenitrile
PubChem CID14369524
Molecular FormulaC8H12N4
Molecular Weight164.21 g/mol
Exact Mass164.11
IUPAC Name3-(1-cyanopropan-2-yldiazenyl)butanenitrile
SMILESCC(CC#N)/N=N/C(C)CC#N
InChIInChI=1S/C8H12N4/c1-7(3-5-9)11-12-8(2)4-6-10/h7-8H,3-4H2,1-2H3/b12-11+
InChIKeyJQGLQTLGPLVLBW-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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Related Compounds

Butanenitrile, 2,2'-azobis[3-methyl-
CID 11240960
2,2'-[(E)-Diazenediyl]dibutanenitrile
CID 13080243
Azidobutyronitrile
CID 61698808
Pentanenitrile, 2,2'-azobis-
CID 11644070
4-(4-Cyanobutan-2-yldiazenyl)pentanenitrile
CID 13725336
2-(1-Cyanoethyldiazenyl)propanenitrile
CID 15246093
2-(Tert-butyldiazenyl)butanenitrile
CID 20188421
4-Azidopentanonitrile
CID 20505518
2-(Butan-2-yldiazenyl)-2-methylpropanenitrile
CID 21387165
2-(1-Cyanoethyldiazenyl)-2-methylpropanenitrile
CID 21896167
3-(Tert-butyldiazenyl)butanenitrile
CID 54181319
2-Azidopentanenitrile
CID 85658966

Frequently Asked Questions

What is the IUPAC name of 3-(1-cyanopropan-2-yldiazenyl)butanenitrile?
The IUPAC name of 3-(1-cyanopropan-2-yldiazenyl)butanenitrile (CID 14369524) is 3-(1-cyanopropan-2-yldiazenyl)butanenitrile.
What is the SMILES notation for 3-(1-cyanopropan-2-yldiazenyl)butanenitrile?
The canonical SMILES for 3-(1-cyanopropan-2-yldiazenyl)butanenitrile is CC(CC#N)/N=N/C(C)CC#N.
What is the InChIKey of 3-(1-cyanopropan-2-yldiazenyl)butanenitrile?
The InChIKey is JQGLQTLGPLVLBW-VAWYXSNFSA-N. The full InChI is InChI=1S/C8H12N4/c1-7(3-5-9)11-12-8(2)4-6-10/h7-8H,3-4H2,1-2H3/b12-11+.
What are the key properties of 3-(1-cyanopropan-2-yldiazenyl)butanenitrile?
3-(1-cyanopropan-2-yldiazenyl)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 3-(1-cyanopropan-2-yldiazenyl)butanenitrile is sourced from PubChem (CID 14369524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).