dicyanomethylidenecyanamide

C4N4 — CID 14040994

IUPACdicyanomethylidenecyanamide
SMILESN#CN=C(C#N)C#N
InChIInChI=1S/C4N4/c5-1-4(2-6)8-3-7
InChIKeyRJSPLEWZCPCSIO-UHFFFAOYSA-N
MW104.07 g/mol
LogP-0.04
Rot. Bonds

About dicyanomethylidenecyanamide

dicyanomethylidenecyanamide (PubChem CID 14040994) has the molecular formula C4N4 and a molecular weight of 104.07 g/mol. Its IUPAC name is dicyanomethylidenecyanamide.

Molecular Properties

Compound Namedicyanomethylidenecyanamide
PubChem CID14040994
Molecular FormulaC4N4
Molecular Weight104.07 g/mol
Exact Mass104.01
IUPAC Namedicyanomethylidenecyanamide
SMILESN#CN=C(C#N)C#N
InChIInChI=1S/C4N4/c5-1-4(2-6)8-3-7
InChIKeyRJSPLEWZCPCSIO-UHFFFAOYSA-N
XLogP-0.04
TPSA83.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.07
LogP ≤ 5-0.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dicyanomethylidenecyanamide?
The IUPAC name of dicyanomethylidenecyanamide (CID 14040994) is dicyanomethylidenecyanamide.
What is the SMILES notation for dicyanomethylidenecyanamide?
The canonical SMILES for dicyanomethylidenecyanamide is N#CN=C(C#N)C#N.
What is the InChIKey of dicyanomethylidenecyanamide?
The InChIKey is RJSPLEWZCPCSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4N4/c5-1-4(2-6)8-3-7.
What are the key properties of dicyanomethylidenecyanamide?
dicyanomethylidenecyanamide has a molecular weight of 104.07 g/mol, XLogP of -0.04, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dicyanomethylidenecyanamide is sourced from PubChem (CID 14040994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).