2-(tert-butyldiazenyl)-5-[4-(tert-butyldiazenyl)-4-cyanopentyl]peroxy-2-methylpentanenitrile

C20H36N6O2 — CID 88810761

IUPAC2-(tert-butyldiazenyl)-5-[4-(tert-butyldiazenyl)-4-cyanopentyl]peroxy-2-methylpentanenitrile
SMILESCC(C)(C)/N=N/C(C)(C#N)CCCOOCCCC(C)(C#N)/N=N/C(C)(C)C
InChIInChI=1S/C20H36N6O2/c1-17(2,3)23-25-19(7,15-21)11-9-13-27-28-14-10-12-20(8,16-22)26-24-18(4,5)6/h9-14H2,1-8H3/b25-23+,26-24+
InChIKeyFMMIQQQRCWNUST-OGGGYYITSA-N
MW392.55 g/mol
LogP5.56
Rot. Bonds11

About 2-(tert-butyldiazenyl)-5-[4-(tert-butyldiazenyl)-4-cyanopentyl]peroxy-2-methylpentanenitrile

2-(tert-butyldiazenyl)-5-[4-(tert-butyldiazenyl)-4-cyanopentyl]peroxy-2-methylpentanenitrile (PubChem CID 88810761) has the molecular formula C20H36N6O2 and a molecular weight of 392.55 g/mol. Its IUPAC name is 2-(tert-butyldiazenyl)-5-[4-(tert-butyldiazenyl)-4-cyanopentyl]peroxy-2-methylpentanenitrile.

Molecular Properties

Compound Name2-(tert-butyldiazenyl)-5-[4-(tert-butyldiazenyl)-4-cyanopentyl]peroxy-2-methylpentanenitrile
PubChem CID88810761
Molecular FormulaC20H36N6O2
Molecular Weight392.55 g/mol
Exact Mass392.29
IUPAC Name2-(tert-butyldiazenyl)-5-[4-(tert-butyldiazenyl)-4-cyanopentyl]peroxy-2-methylpentanenitrile
SMILESCC(C)(C)/N=N/C(C)(C#N)CCCOOCCCC(C)(C#N)/N=N/C(C)(C)C
InChIInChI=1S/C20H36N6O2/c1-17(2,3)23-25-19(7,15-21)11-9-13-27-28-14-10-12-20(8,16-22)26-24-18(4,5)6/h9-14H2,1-8H3/b25-23+,26-24+
InChIKeyFMMIQQQRCWNUST-OGGGYYITSA-N
XLogP5.56
TPSA115.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.55
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-[(2-cyano-4-hydroxybutan-2-yl)diazenyl]-4-hydroxy-2-methylbutanenitrile;2-[(2-cyano-1-hydroxypropan-2-yl)diazenyl]-3-hydroxy-2-methylpropanenitrile
CID 160702229
2-(2-cyanobutan-2-yldiazenyl)-2-methylbutanenitrile;2-(2-cyanobutan-2-yldiazenyl)-2-methylheptanenitrile;2-(2-cyanobutan-2-yldiazenyl)-2-methylpentanenitrile;2-(2-cyanoheptan-2-yldiazenyl)-2-methylheptanenitrile;2-(2-cyanopentan-2-yldiazenyl)-2-methylheptanenitrile;2-(2-cyanopentan-2-yldiazenyl)-2-methylpentanenitrile
CID 173276451
2-(2-cyanobutan-2-yldiazenyl)-2-methylpentanenitrile
CID 18913437
4-[(4-carboxy-2-cyanobutan-2-yl)diazenyl]-4-cyanopentanoic acid;dihydrochloride
CID 141256752
11-[4-cyano-4-[[2-cyano-5-oxo-5-[11-(trimethylazaniumyl)undecoxy]pentan-2-yl]diazenyl]pentanoyl]oxyundecyl-trimethylazanium
CID 101449034
2-amino-2-methyl-5-(2-propoxyethoxy)pentanenitrile
CID 63686232
2-amino-5-[3-(2-methoxyethoxy)propoxy]-2-methylpentanenitrile
CID 103404479
4-cyano-4-[(2-cyano-5-methoxy-5-oxopentan-2-yl)diazenyl]pentanoic acid
CID 90190970
2-(1-cyanopentyldiazenyl)-2-methylheptanenitrile
CID 57303424
11-[dichloro(methyl)silyl]undecyl 4-cyano-4-[[2-cyano-5-[11-[dichloro(methyl)silyl]undecoxy]-5-oxopentan-2-yl]diazenyl]pentanoate
CID 101485397
1-ethoxyethyl 4-cyano-4-[[2-cyano-5-[1-[4-[1-[4-cyano-4-[[2-cyano-5-(1-ethoxyethoxy)-5-oxopentan-2-yl]diazenyl]pentanoyl]oxyethoxy]butoxy]ethoxy]-5-oxopentan-2-yl]diazenyl]pentanoate
CID 87157374
2-amino-5-(3-methoxy-3-methylbutoxy)-2-methylpentanenitrile
CID 106666621

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butyldiazenyl)-5-[4-(tert-butyldiazenyl)-4-cyanopentyl]peroxy-2-methylpentanenitrile?
The IUPAC name of 2-(tert-butyldiazenyl)-5-[4-(tert-butyldiazenyl)-4-cyanopentyl]peroxy-2-methylpentanenitrile (CID 88810761) is 2-(tert-butyldiazenyl)-5-[4-(tert-butyldiazenyl)-4-cyanopentyl]peroxy-2-methylpentanenitrile.
What is the SMILES notation for 2-(tert-butyldiazenyl)-5-[4-(tert-butyldiazenyl)-4-cyanopentyl]peroxy-2-methylpentanenitrile?
The canonical SMILES for 2-(tert-butyldiazenyl)-5-[4-(tert-butyldiazenyl)-4-cyanopentyl]peroxy-2-methylpentanenitrile is CC(C)(C)/N=N/C(C)(C#N)CCCOOCCCC(C)(C#N)/N=N/C(C)(C)C.
What is the InChIKey of 2-(tert-butyldiazenyl)-5-[4-(tert-butyldiazenyl)-4-cyanopentyl]peroxy-2-methylpentanenitrile?
The InChIKey is FMMIQQQRCWNUST-OGGGYYITSA-N. The full InChI is InChI=1S/C20H36N6O2/c1-17(2,3)23-25-19(7,15-21)11-9-13-27-28-14-10-12-20(8,16-22)26-24-18(4,5)6/h9-14H2,1-8H3/b25-23+,26-24+.
What are the key properties of 2-(tert-butyldiazenyl)-5-[4-(tert-butyldiazenyl)-4-cyanopentyl]peroxy-2-methylpentanenitrile?
2-(tert-butyldiazenyl)-5-[4-(tert-butyldiazenyl)-4-cyanopentyl]peroxy-2-methylpentanenitrile has a molecular weight of 392.55 g/mol, XLogP of 5.56, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butyldiazenyl)-5-[4-(tert-butyldiazenyl)-4-cyanopentyl]peroxy-2-methylpentanenitrile is sourced from PubChem (CID 88810761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).