2-(2-cyanobutan-2-yldiazenyl)-4-methoxy-2-methyl-5-oxopentanenitrile

C12H18N4O2 — CID 142205651

IUPAC2-(2-cyanobutan-2-yldiazenyl)-4-methoxy-2-methyl-5-oxopentanenitrile
SMILESCCC(C)(C#N)/N=N/C(C)(C#N)CC(C=O)OC
InChIInChI=1S/C12H18N4O2/c1-5-11(2,8-13)15-16-12(3,9-14)6-10(7-17)18-4/h7,10H,5-6H2,1-4H3/b16-15+
InChIKeyJDCLYYRXZQZKAY-FOCLMDBBSA-N
MW250.30 g/mol
LogP2.02
Rot. Bonds7

About 2-(2-cyanobutan-2-yldiazenyl)-4-methoxy-2-methyl-5-oxopentanenitrile

2-(2-cyanobutan-2-yldiazenyl)-4-methoxy-2-methyl-5-oxopentanenitrile (PubChem CID 142205651) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-(2-cyanobutan-2-yldiazenyl)-4-methoxy-2-methyl-5-oxopentanenitrile.

Molecular Properties

Compound Name2-(2-cyanobutan-2-yldiazenyl)-4-methoxy-2-methyl-5-oxopentanenitrile
PubChem CID142205651
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name2-(2-cyanobutan-2-yldiazenyl)-4-methoxy-2-methyl-5-oxopentanenitrile
SMILESCCC(C)(C#N)/N=N/C(C)(C#N)CC(C=O)OC
InChIInChI=1S/C12H18N4O2/c1-5-11(2,8-13)15-16-12(3,9-14)6-10(7-17)18-4/h7,10H,5-6H2,1-4H3/b16-15+
InChIKeyJDCLYYRXZQZKAY-FOCLMDBBSA-N
XLogP2.02
TPSA98.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-4,4-dimethylpentanal
CID 58639918
2-(2-cyanobutan-2-yldiazenyl)-2-methylpentanenitrile
CID 18913437
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)pentanenitrile
CID 139813830
2-methoxy-4-methylpent-4-enal
CID 15128224
(2S)-2,3-dimethoxypropanal
CID 12962856
(2R)-2,3-dimethoxypropanal
CID 12962855
2-methoxy-3-trichlorostannylpropanal
CID 88695235
2-[(2-cyano-3,3-dimethylbutan-2-yl)diazenyl]-2,3,3-trimethylbutanenitrile;2-[(3-cyano-2-methylpentan-3-yl)diazenyl]-2-ethyl-3-methylbutanenitrile
CID 87122980
4-cyano-4-[[2-cyano-5-(1-ethoxyethoxy)-5-oxopentan-2-yl]diazenyl]pentanoic acid
CID 59010813
4-cyano-4-[(2-cyano-5-methoxy-5-oxopentan-2-yl)diazenyl]pentanoic acid
CID 90190970
2-[(1-cyano-1,3-dimethoxybutyl)diazenyl]-2,4-dimethoxypentanenitrile
CID 123821826

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanobutan-2-yldiazenyl)-4-methoxy-2-methyl-5-oxopentanenitrile?
The IUPAC name of 2-(2-cyanobutan-2-yldiazenyl)-4-methoxy-2-methyl-5-oxopentanenitrile (CID 142205651) is 2-(2-cyanobutan-2-yldiazenyl)-4-methoxy-2-methyl-5-oxopentanenitrile.
What is the SMILES notation for 2-(2-cyanobutan-2-yldiazenyl)-4-methoxy-2-methyl-5-oxopentanenitrile?
The canonical SMILES for 2-(2-cyanobutan-2-yldiazenyl)-4-methoxy-2-methyl-5-oxopentanenitrile is CCC(C)(C#N)/N=N/C(C)(C#N)CC(C=O)OC.
What is the InChIKey of 2-(2-cyanobutan-2-yldiazenyl)-4-methoxy-2-methyl-5-oxopentanenitrile?
The InChIKey is JDCLYYRXZQZKAY-FOCLMDBBSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-5-11(2,8-13)15-16-12(3,9-14)6-10(7-17)18-4/h7,10H,5-6H2,1-4H3/b16-15+.
What are the key properties of 2-(2-cyanobutan-2-yldiazenyl)-4-methoxy-2-methyl-5-oxopentanenitrile?
2-(2-cyanobutan-2-yldiazenyl)-4-methoxy-2-methyl-5-oxopentanenitrile has a molecular weight of 250.30 g/mol, XLogP of 2.02, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanobutan-2-yldiazenyl)-4-methoxy-2-methyl-5-oxopentanenitrile is sourced from PubChem (CID 142205651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).