2-cyanoethylidenecyanamide

C4H3N3 — CID 21427158

IUPAC2-cyanoethylidenecyanamide
SMILESN#CC/C=N/C#N
InChIInChI=1S/C4H3N3/c5-2-1-3-7-4-6/h3H,1H2/b7-3+
InChIKeyWJESXAYAUFUJEI-XVNBXDOJSA-N
MW93.09 g/mol
LogP0.45
Rot. Bonds1

About 2-cyanoethylidenecyanamide

2-cyanoethylidenecyanamide (PubChem CID 21427158) has the molecular formula C4H3N3 and a molecular weight of 93.09 g/mol. Its IUPAC name is 2-cyanoethylidenecyanamide.

Molecular Properties

Compound Name2-cyanoethylidenecyanamide
PubChem CID21427158
Molecular FormulaC4H3N3
Molecular Weight93.09 g/mol
Exact Mass93.03
IUPAC Name2-cyanoethylidenecyanamide
SMILESN#CC/C=N/C#N
InChIInChI=1S/C4H3N3/c5-2-1-3-7-4-6/h3H,1H2/b7-3+
InChIKeyWJESXAYAUFUJEI-XVNBXDOJSA-N
XLogP0.45
TPSA59.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50093.09
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-cyanoethylidenecyanamide?
The IUPAC name of 2-cyanoethylidenecyanamide (CID 21427158) is 2-cyanoethylidenecyanamide.
What is the SMILES notation for 2-cyanoethylidenecyanamide?
The canonical SMILES for 2-cyanoethylidenecyanamide is N#CC/C=N/C#N.
What is the InChIKey of 2-cyanoethylidenecyanamide?
The InChIKey is WJESXAYAUFUJEI-XVNBXDOJSA-N. The full InChI is InChI=1S/C4H3N3/c5-2-1-3-7-4-6/h3H,1H2/b7-3+.
What are the key properties of 2-cyanoethylidenecyanamide?
2-cyanoethylidenecyanamide has a molecular weight of 93.09 g/mol, XLogP of 0.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethylidenecyanamide is sourced from PubChem (CID 21427158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).