2,2-dicyanoacetyl iodide

C4HIN2O — CID 147449258

IUPAC2,2-dicyanoacetyl iodide
SMILESN#CC(C#N)C(=O)I
InChIInChI=1S/C4HIN2O/c5-4(8)3(1-6)2-7/h3H
InChIKeyDXSYOKGODVSSNX-UHFFFAOYSA-N
MW219.97 g/mol
LogP0.61
Rot. Bonds1

About 2,2-dicyanoacetyl iodide

2,2-dicyanoacetyl iodide (PubChem CID 147449258) has the molecular formula C4HIN2O and a molecular weight of 219.97 g/mol. Its IUPAC name is 2,2-dicyanoacetyl iodide.

Molecular Properties

Compound Name2,2-dicyanoacetyl iodide
PubChem CID147449258
Molecular FormulaC4HIN2O
Molecular Weight219.97 g/mol
Exact Mass219.91
IUPAC Name2,2-dicyanoacetyl iodide
SMILESN#CC(C#N)C(=O)I
InChIInChI=1S/C4HIN2O/c5-4(8)3(1-6)2-7/h3H
InChIKeyDXSYOKGODVSSNX-UHFFFAOYSA-N
XLogP0.61
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.97
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dicyanoacetyl iodide?
The IUPAC name of 2,2-dicyanoacetyl iodide (CID 147449258) is 2,2-dicyanoacetyl iodide.
What is the SMILES notation for 2,2-dicyanoacetyl iodide?
The canonical SMILES for 2,2-dicyanoacetyl iodide is N#CC(C#N)C(=O)I.
What is the InChIKey of 2,2-dicyanoacetyl iodide?
The InChIKey is DXSYOKGODVSSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4HIN2O/c5-4(8)3(1-6)2-7/h3H.
What are the key properties of 2,2-dicyanoacetyl iodide?
2,2-dicyanoacetyl iodide has a molecular weight of 219.97 g/mol, XLogP of 0.61, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dicyanoacetyl iodide is sourced from PubChem (CID 147449258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).