2-(isocyanomethyldiazenyl)acetonitrile

C4H4N4 — CID 167376417

IUPAC2-(isocyanomethyldiazenyl)acetonitrile
SMILES[C-]#[N+]C/N=N/CC#N
InChIInChI=1S/C4H4N4/c1-6-4-8-7-3-2-5/h3-4H2/b8-7+
InChIKeyCOTTZFSQNLMEOR-BQYQJAHWSA-N
MW108.10 g/mol
LogP0.84
Rot. Bonds2

About 2-(isocyanomethyldiazenyl)acetonitrile

2-(isocyanomethyldiazenyl)acetonitrile (PubChem CID 167376417) has the molecular formula C4H4N4 and a molecular weight of 108.10 g/mol. Its IUPAC name is 2-(isocyanomethyldiazenyl)acetonitrile.

Molecular Properties

Compound Name2-(isocyanomethyldiazenyl)acetonitrile
PubChem CID167376417
Molecular FormulaC4H4N4
Molecular Weight108.10 g/mol
Exact Mass108.04
IUPAC Name2-(isocyanomethyldiazenyl)acetonitrile
SMILES[C-]#[N+]C/N=N/CC#N
InChIInChI=1S/C4H4N4/c1-6-4-8-7-3-2-5/h3-4H2/b8-7+
InChIKeyCOTTZFSQNLMEOR-BQYQJAHWSA-N
XLogP0.84
TPSA52.87 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.10
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(isocyanomethyldiazenyl)acetonitrile?
The IUPAC name of 2-(isocyanomethyldiazenyl)acetonitrile (CID 167376417) is 2-(isocyanomethyldiazenyl)acetonitrile.
What is the SMILES notation for 2-(isocyanomethyldiazenyl)acetonitrile?
The canonical SMILES for 2-(isocyanomethyldiazenyl)acetonitrile is [C-]#[N+]C/N=N/CC#N.
What is the InChIKey of 2-(isocyanomethyldiazenyl)acetonitrile?
The InChIKey is COTTZFSQNLMEOR-BQYQJAHWSA-N. The full InChI is InChI=1S/C4H4N4/c1-6-4-8-7-3-2-5/h3-4H2/b8-7+.
What are the key properties of 2-(isocyanomethyldiazenyl)acetonitrile?
2-(isocyanomethyldiazenyl)acetonitrile has a molecular weight of 108.10 g/mol, XLogP of 0.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(isocyanomethyldiazenyl)acetonitrile is sourced from PubChem (CID 167376417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).