2-[(2-cyano-3-isocyanatobutan-2-yl)diazenyl]-3-isocyanato-2-methylbutanenitrile

C12H14N6O2 — CID 23116146

IUPAC2-[(2-cyano-3-isocyanatobutan-2-yl)diazenyl]-3-isocyanato-2-methylbutanenitrile
SMILESCC(N=C=O)C(C)(C#N)/N=N/C(C)(C#N)C(C)N=C=O
InChIInChI=1S/C12H14N6O2/c1-9(15-7-19)11(3,5-13)17-18-12(4,6-14)10(2)16-8-20/h9-10H,1-4H3/b18-17+
InChIKeyUAWUGJKOCUFUKD-ISLYRVAYSA-N
MW274.28 g/mol
LogP1.45
Rot. Bonds6

About 2-[(2-cyano-3-isocyanatobutan-2-yl)diazenyl]-3-isocyanato-2-methylbutanenitrile

2-[(2-cyano-3-isocyanatobutan-2-yl)diazenyl]-3-isocyanato-2-methylbutanenitrile (PubChem CID 23116146) has the molecular formula C12H14N6O2 and a molecular weight of 274.28 g/mol. Its IUPAC name is 2-[(2-cyano-3-isocyanatobutan-2-yl)diazenyl]-3-isocyanato-2-methylbutanenitrile.

Molecular Properties

Compound Name2-[(2-cyano-3-isocyanatobutan-2-yl)diazenyl]-3-isocyanato-2-methylbutanenitrile
PubChem CID23116146
Molecular FormulaC12H14N6O2
Molecular Weight274.28 g/mol
Exact Mass274.12
IUPAC Name2-[(2-cyano-3-isocyanatobutan-2-yl)diazenyl]-3-isocyanato-2-methylbutanenitrile
SMILESCC(N=C=O)C(C)(C#N)/N=N/C(C)(C#N)C(C)N=C=O
InChIInChI=1S/C12H14N6O2/c1-9(15-7-19)11(3,5-13)17-18-12(4,6-14)10(2)16-8-20/h9-10H,1-4H3/b18-17+
InChIKeyUAWUGJKOCUFUKD-ISLYRVAYSA-N
XLogP1.45
TPSA131.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

(2R)-1,1,1-trifluoro-2-isocyanatopropane
CID 86277446
2-isocyanato-3-methylbutane
CID 53399131
2,6-dicyanato-2-(1-isocyanatoethyl)hexanoic acid
CID 118308447
acetonitrile;2-(2-cyanopropan-2-yldiazenyl)-2-methylpropanenitrile
CID 160646643
2-isocyanatopropane;2-methylprop-2-enoic acid
CID 157126951
2-(2-cyanopropan-2-yldiazenyl)-5-hydroxy-3-(2-hydroxyethyl)-2-methylpentanenitrile
CID 175752750
2,3-dimethyl-2-silylbutanenitrile
CID 175377699
(2R)-1-chloro-2-isocyanato-3-methylbutane
CID 101070723
2-isocyanatobutanenitrile
CID 82885610
(2S)-2-isocyanato-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butane
CID 58818488
1,1-diisocyanato-2,2,5-trimethylhexane
CID 87687882
N'-(2-cyano-3-methylbutan-2-yl)-N,N-dimethylmethanimidamide
CID 130725795

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyano-3-isocyanatobutan-2-yl)diazenyl]-3-isocyanato-2-methylbutanenitrile?
The IUPAC name of 2-[(2-cyano-3-isocyanatobutan-2-yl)diazenyl]-3-isocyanato-2-methylbutanenitrile (CID 23116146) is 2-[(2-cyano-3-isocyanatobutan-2-yl)diazenyl]-3-isocyanato-2-methylbutanenitrile.
What is the SMILES notation for 2-[(2-cyano-3-isocyanatobutan-2-yl)diazenyl]-3-isocyanato-2-methylbutanenitrile?
The canonical SMILES for 2-[(2-cyano-3-isocyanatobutan-2-yl)diazenyl]-3-isocyanato-2-methylbutanenitrile is CC(N=C=O)C(C)(C#N)/N=N/C(C)(C#N)C(C)N=C=O.
What is the InChIKey of 2-[(2-cyano-3-isocyanatobutan-2-yl)diazenyl]-3-isocyanato-2-methylbutanenitrile?
The InChIKey is UAWUGJKOCUFUKD-ISLYRVAYSA-N. The full InChI is InChI=1S/C12H14N6O2/c1-9(15-7-19)11(3,5-13)17-18-12(4,6-14)10(2)16-8-20/h9-10H,1-4H3/b18-17+.
What are the key properties of 2-[(2-cyano-3-isocyanatobutan-2-yl)diazenyl]-3-isocyanato-2-methylbutanenitrile?
2-[(2-cyano-3-isocyanatobutan-2-yl)diazenyl]-3-isocyanato-2-methylbutanenitrile has a molecular weight of 274.28 g/mol, XLogP of 1.45, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyano-3-isocyanatobutan-2-yl)diazenyl]-3-isocyanato-2-methylbutanenitrile is sourced from PubChem (CID 23116146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).