4-[(E)-dimethylaminodiazenyl]-1H-imidazole-5-carbonitrile

C6H8N6 — CID 135545703

IUPAC4-[(E)-dimethylaminodiazenyl]-1H-imidazole-5-carbonitrile
SMILESCN(C)/N=N/c1nc[nH]c1C#N
InChIInChI=1S/C6H8N6/c1-12(2)11-10-6-5(3-7)8-4-9-6/h4H,1-2H3,(H,8,9)/b11-10+
InChIKeyYIYVELWJQNDOTG-ZHACJKMWSA-N
MW164.17 g/mol
LogP0.84
Rot. Bonds2

About 4-[(E)-dimethylaminodiazenyl]-1H-imidazole-5-carbonitrile

4-[(E)-dimethylaminodiazenyl]-1H-imidazole-5-carbonitrile (PubChem CID 135545703) has the molecular formula C6H8N6 and a molecular weight of 164.17 g/mol. Its IUPAC name is 4-[(E)-dimethylaminodiazenyl]-1H-imidazole-5-carbonitrile.

Molecular Properties

Compound Name4-[(E)-dimethylaminodiazenyl]-1H-imidazole-5-carbonitrile
PubChem CID135545703
Molecular FormulaC6H8N6
Molecular Weight164.17 g/mol
Exact Mass164.08
IUPAC Name4-[(E)-dimethylaminodiazenyl]-1H-imidazole-5-carbonitrile
SMILESCN(C)/N=N/c1nc[nH]c1C#N
InChIInChI=1S/C6H8N6/c1-12(2)11-10-6-5(3-7)8-4-9-6/h4H,1-2H3,(H,8,9)/b11-10+
InChIKeyYIYVELWJQNDOTG-ZHACJKMWSA-N
XLogP0.84
TPSA80.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.17
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-dimethylaminodiazenyl]-1H-imidazole-5-carbonitrile?
The IUPAC name of 4-[(E)-dimethylaminodiazenyl]-1H-imidazole-5-carbonitrile (CID 135545703) is 4-[(E)-dimethylaminodiazenyl]-1H-imidazole-5-carbonitrile.
What is the SMILES notation for 4-[(E)-dimethylaminodiazenyl]-1H-imidazole-5-carbonitrile?
The canonical SMILES for 4-[(E)-dimethylaminodiazenyl]-1H-imidazole-5-carbonitrile is CN(C)/N=N/c1nc[nH]c1C#N.
What is the InChIKey of 4-[(E)-dimethylaminodiazenyl]-1H-imidazole-5-carbonitrile?
The InChIKey is YIYVELWJQNDOTG-ZHACJKMWSA-N. The full InChI is InChI=1S/C6H8N6/c1-12(2)11-10-6-5(3-7)8-4-9-6/h4H,1-2H3,(H,8,9)/b11-10+.
What are the key properties of 4-[(E)-dimethylaminodiazenyl]-1H-imidazole-5-carbonitrile?
4-[(E)-dimethylaminodiazenyl]-1H-imidazole-5-carbonitrile has a molecular weight of 164.17 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-dimethylaminodiazenyl]-1H-imidazole-5-carbonitrile is sourced from PubChem (CID 135545703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).