2-[(2-cyano-4-hydroxybutan-2-yl)diazenyl]-4-hydroxy-2-methylbutanenitrile;2-[(2-cyano-1-hydroxypropan-2-yl)diazenyl]-3-hydroxy-2-methylpropanenitrile

C18H28N8O4 — CID 160702229

IUPAC2-[(2-cyano-4-hydroxybutan-2-yl)diazenyl]-4-hydroxy-2-methylbutanenitrile;2-[(2-cyano-1-hydroxypropan-2-yl)diazenyl]-3-hydroxy-2-methylpropanenitrile
SMILESCC(C#N)(CCO)/N=N/C(C)(C#N)CCO.CC(C#N)(CO)/N=N/C(C)(C#N)CO
InChIInChI=1S/C10H16N4O2.C8H12N4O2/c1-9(7-11,3-5-15)13-14-10(2,8-12)4-6-16;1-7(3-9,5-13)11-12-8(2,4-10)6-14/h15-16H,3-6H2,1-2H3;13-14H,5-6H2,1-2H3/b14-13+;12-11+
InChIKeyRQTONYSLNLNQMQ-SRUFRHFMSA-N
MW420.47 g/mol
LogP0.76
Rot. Bonds10

About 2-[(2-cyano-4-hydroxybutan-2-yl)diazenyl]-4-hydroxy-2-methylbutanenitrile;2-[(2-cyano-1-hydroxypropan-2-yl)diazenyl]-3-hydroxy-2-methylpropanenitrile

2-[(2-cyano-4-hydroxybutan-2-yl)diazenyl]-4-hydroxy-2-methylbutanenitrile;2-[(2-cyano-1-hydroxypropan-2-yl)diazenyl]-3-hydroxy-2-methylpropanenitrile (PubChem CID 160702229) has the molecular formula C18H28N8O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is 2-[(2-cyano-4-hydroxybutan-2-yl)diazenyl]-4-hydroxy-2-methylbutanenitrile;2-[(2-cyano-1-hydroxypropan-2-yl)diazenyl]-3-hydroxy-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[(2-cyano-4-hydroxybutan-2-yl)diazenyl]-4-hydroxy-2-methylbutanenitrile;2-[(2-cyano-1-hydroxypropan-2-yl)diazenyl]-3-hydroxy-2-methylpropanenitrile
PubChem CID160702229
Molecular FormulaC18H28N8O4
Molecular Weight420.47 g/mol
Exact Mass420.22
IUPAC Name2-[(2-cyano-4-hydroxybutan-2-yl)diazenyl]-4-hydroxy-2-methylbutanenitrile;2-[(2-cyano-1-hydroxypropan-2-yl)diazenyl]-3-hydroxy-2-methylpropanenitrile
SMILESCC(C#N)(CCO)/N=N/C(C)(C#N)CCO.CC(C#N)(CO)/N=N/C(C)(C#N)CO
InChIInChI=1S/C10H16N4O2.C8H12N4O2/c1-9(7-11,3-5-15)13-14-10(2,8-12)4-6-16;1-7(3-9,5-13)11-12-8(2,4-10)6-14/h15-16H,3-6H2,1-2H3;13-14H,5-6H2,1-2H3/b14-13+;12-11+
InChIKeyRQTONYSLNLNQMQ-SRUFRHFMSA-N
XLogP0.76
TPSA225.52 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.47
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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-4-hydroxybutan-2-yl)diazenyl]-4-hydroxy-2-methylbutanenitrile;2-[(2-cyano-1-hydroxypropan-2-yl)diazenyl]-3-hydroxy-2-methylpropanenitrile?
The IUPAC name of 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) is 2-[(2-cyano-4-hydroxybutan-2-yl)diazenyl]-4-hydroxy-2-methylbutanenitrile;2-[(2-cyano-1-hydroxypropan-2-yl)diazenyl]-3-hydroxy-2-methylpropanenitrile.
What is the SMILES notation for 2-[(2-cyano-4-hydroxybutan-2-yl)diazenyl]-4-hydroxy-2-methylbutanenitrile;2-[(2-cyano-1-hydroxypropan-2-yl)diazenyl]-3-hydroxy-2-methylpropanenitrile?
The canonical SMILES for 2-[(2-cyano-4-hydroxybutan-2-yl)diazenyl]-4-hydroxy-2-methylbutanenitrile;2-[(2-cyano-1-hydroxypropan-2-yl)diazenyl]-3-hydroxy-2-methylpropanenitrile is CC(C#N)(CCO)/N=N/C(C)(C#N)CCO.CC(C#N)(CO)/N=N/C(C)(C#N)CO.
What is the InChIKey of 2-[(2-cyano-4-hydroxybutan-2-yl)diazenyl]-4-hydroxy-2-methylbutanenitrile;2-[(2-cyano-1-hydroxypropan-2-yl)diazenyl]-3-hydroxy-2-methylpropanenitrile?
The InChIKey is RQTONYSLNLNQMQ-SRUFRHFMSA-N. The full InChI is InChI=1S/C10H16N4O2.C8H12N4O2/c1-9(7-11,3-5-15)13-14-10(2,8-12)4-6-16;1-7(3-9,5-13)11-12-8(2,4-10)6-14/h15-16H,3-6H2,1-2H3;13-14H,5-6H2,1-2H3/b14-13+;12-11+.
What are the key properties of 2-[(2-cyano-4-hydroxybutan-2-yl)diazenyl]-4-hydroxy-2-methylbutanenitrile;2-[(2-cyano-1-hydroxypropan-2-yl)diazenyl]-3-hydroxy-2-methylpropanenitrile?
2-[(2-cyano-4-hydroxybutan-2-yl)diazenyl]-4-hydroxy-2-methylbutanenitrile;2-[(2-cyano-1-hydroxypropan-2-yl)diazenyl]-3-hydroxy-2-methylpropanenitrile has a molecular weight of 420.47 g/mol, XLogP of 0.76, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyano-4-hydroxybutan-2-yl)diazenyl]-4-hydroxy-2-methylbutanenitrile;2-[(2-cyano-1-hydroxypropan-2-yl)diazenyl]-3-hydroxy-2-methylpropanenitrile is sourced from PubChem (CID 160702229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).