3-acetyl-3-diazenyl-2,2,4,4-tetramethylpentanedinitrile

C11H16N4O — CID 175022889

IUPAC3-acetyl-3-diazenyl-2,2,4,4-tetramethylpentanedinitrile
SMILES[H]/N=N/C(C(C)=O)(C(C)(C)C#N)C(C)(C)C#N
InChIInChI=1S/C11H16N4O/c1-8(16)11(15-14,9(2,3)6-12)10(4,5)7-13/h14H,1-5H3/b15-14+
InChIKeyUWRUVAXZDHEKTK-CCEZHUSRSA-N
MW220.28 g/mol
LogP2.44
Rot. Bonds4

About 3-acetyl-3-diazenyl-2,2,4,4-tetramethylpentanedinitrile

3-acetyl-3-diazenyl-2,2,4,4-tetramethylpentanedinitrile (PubChem CID 175022889) has the molecular formula C11H16N4O and a molecular weight of 220.28 g/mol. Its IUPAC name is 3-acetyl-3-diazenyl-2,2,4,4-tetramethylpentanedinitrile.

Molecular Properties

Compound Name3-acetyl-3-diazenyl-2,2,4,4-tetramethylpentanedinitrile
PubChem CID175022889
Molecular FormulaC11H16N4O
Molecular Weight220.28 g/mol
Exact Mass220.13
IUPAC Name3-acetyl-3-diazenyl-2,2,4,4-tetramethylpentanedinitrile
SMILES[H]/N=N/C(C(C)=O)(C(C)(C)C#N)C(C)(C)C#N
InChIInChI=1S/C11H16N4O/c1-8(16)11(15-14,9(2,3)6-12)10(4,5)7-13/h14H,1-5H3/b15-14+
InChIKeyUWRUVAXZDHEKTK-CCEZHUSRSA-N
XLogP2.44
TPSA100.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.28
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-diazenyl-2,2,3,4,4-pentamethylpentanedinitrile
CID 174779390
CID 122549987
CID 122549987
(2R)-2-diazenyl-2,4,4-trimethylpentanedinitrile
CID 170160766
5,5-dicyano-5-diazenylpentanamide
CID 146520841
2-(diazenylmethyl)-2,3,3-trimethylbutanenitrile
CID 57089113
2-ethyl-2-methyl-3-oxobutanenitrile
CID 65393177
2,2-difluoro-3-oxobutanenitrile
CID 141364728
2-diazenyl-2-(3-hydroxypropyl)propanedinitrile
CID 57198752
CID 58312499
CID 58312499
ethane;2-hydroxy-2-methylpropanenitrile
CID 164588960
4-imino-3,3-dimethylpentan-2-one
CID 118001965
2-diazenyl-2-(1-hydroxy-6-oxo-4-phenylhept-2-yn-4-yl)propanedinitrile
CID 175406741

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-3-diazenyl-2,2,4,4-tetramethylpentanedinitrile?
The IUPAC name of 3-acetyl-3-diazenyl-2,2,4,4-tetramethylpentanedinitrile (CID 175022889) is 3-acetyl-3-diazenyl-2,2,4,4-tetramethylpentanedinitrile.
What is the SMILES notation for 3-acetyl-3-diazenyl-2,2,4,4-tetramethylpentanedinitrile?
The canonical SMILES for 3-acetyl-3-diazenyl-2,2,4,4-tetramethylpentanedinitrile is [H]/N=N/C(C(C)=O)(C(C)(C)C#N)C(C)(C)C#N.
What is the InChIKey of 3-acetyl-3-diazenyl-2,2,4,4-tetramethylpentanedinitrile?
The InChIKey is UWRUVAXZDHEKTK-CCEZHUSRSA-N. The full InChI is InChI=1S/C11H16N4O/c1-8(16)11(15-14,9(2,3)6-12)10(4,5)7-13/h14H,1-5H3/b15-14+.
What are the key properties of 3-acetyl-3-diazenyl-2,2,4,4-tetramethylpentanedinitrile?
3-acetyl-3-diazenyl-2,2,4,4-tetramethylpentanedinitrile has a molecular weight of 220.28 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-3-diazenyl-2,2,4,4-tetramethylpentanedinitrile is sourced from PubChem (CID 175022889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).