2-[[(2-cyano-2-methylbutyl)diazenyl]methyl]-2-methylbutanenitrile

C12H20N4 — CID 19013999

IUPAC2-[[(2-cyano-2-methylbutyl)diazenyl]methyl]-2-methylbutanenitrile
SMILESCCC(C)(C#N)C/N=N/CC(C)(C#N)CC
InChIInChI=1S/C12H20N4/c1-5-11(3,7-13)9-15-16-10-12(4,6-2)8-14/h5-6,9-10H2,1-4H3/b16-15+
InChIKeyKTIIGWKUWYHUQM-FOCLMDBBSA-N
MW220.32 g/mol
LogP3.32
Rot. Bonds6

About 2-[[(2-cyano-2-methylbutyl)diazenyl]methyl]-2-methylbutanenitrile

2-[[(2-cyano-2-methylbutyl)diazenyl]methyl]-2-methylbutanenitrile (PubChem CID 19013999) has the molecular formula C12H20N4 and a molecular weight of 220.32 g/mol. Its IUPAC name is 2-[[(2-cyano-2-methylbutyl)diazenyl]methyl]-2-methylbutanenitrile.

Molecular Properties

Compound Name2-[[(2-cyano-2-methylbutyl)diazenyl]methyl]-2-methylbutanenitrile
PubChem CID19013999
Molecular FormulaC12H20N4
Molecular Weight220.32 g/mol
Exact Mass220.17
IUPAC Name2-[[(2-cyano-2-methylbutyl)diazenyl]methyl]-2-methylbutanenitrile
SMILESCCC(C)(C#N)C/N=N/CC(C)(C#N)CC
InChIInChI=1S/C12H20N4/c1-5-11(3,7-13)9-15-16-10-12(4,6-2)8-14/h5-6,9-10H2,1-4H3/b16-15+
InChIKeyKTIIGWKUWYHUQM-FOCLMDBBSA-N
XLogP3.32
TPSA72.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 53.32
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-[[(2-cyano-2-methylbutyl)diazenyl]methyl]-2-methylbutanenitrile?
The IUPAC name of 2-[[(2-cyano-2-methylbutyl)diazenyl]methyl]-2-methylbutanenitrile (CID 19013999) is 2-[[(2-cyano-2-methylbutyl)diazenyl]methyl]-2-methylbutanenitrile.
What is the SMILES notation for 2-[[(2-cyano-2-methylbutyl)diazenyl]methyl]-2-methylbutanenitrile?
The canonical SMILES for 2-[[(2-cyano-2-methylbutyl)diazenyl]methyl]-2-methylbutanenitrile is CCC(C)(C#N)C/N=N/CC(C)(C#N)CC.
What is the InChIKey of 2-[[(2-cyano-2-methylbutyl)diazenyl]methyl]-2-methylbutanenitrile?
The InChIKey is KTIIGWKUWYHUQM-FOCLMDBBSA-N. The full InChI is InChI=1S/C12H20N4/c1-5-11(3,7-13)9-15-16-10-12(4,6-2)8-14/h5-6,9-10H2,1-4H3/b16-15+.
What are the key properties of 2-[[(2-cyano-2-methylbutyl)diazenyl]methyl]-2-methylbutanenitrile?
2-[[(2-cyano-2-methylbutyl)diazenyl]methyl]-2-methylbutanenitrile has a molecular weight of 220.32 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-cyano-2-methylbutyl)diazenyl]methyl]-2-methylbutanenitrile is sourced from PubChem (CID 19013999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).