2-(cyanomethylselanyl)acetonitrile

C4H4N2Se — CID 101262524

IUPAC2-(cyanomethylselanyl)acetonitrile
SMILESN#CC[Se]CC#N
InChIInChI=1S/C4H4N2Se/c5-1-3-7-4-2-6/h3-4H2
InChIKeyHOZVBFIOPDFBCC-UHFFFAOYSA-N
MW159.05 g/mol
LogP0.57
Rot. Bonds2

About 2-(cyanomethylselanyl)acetonitrile

2-(cyanomethylselanyl)acetonitrile (PubChem CID 101262524) has the molecular formula C4H4N2Se and a molecular weight of 159.05 g/mol. Its IUPAC name is 2-(cyanomethylselanyl)acetonitrile.

Molecular Properties

Compound Name2-(cyanomethylselanyl)acetonitrile
PubChem CID101262524
Molecular FormulaC4H4N2Se
Molecular Weight159.05 g/mol
Exact Mass159.95
IUPAC Name2-(cyanomethylselanyl)acetonitrile
SMILESN#CC[Se]CC#N
InChIInChI=1S/C4H4N2Se/c5-1-3-7-4-2-6/h3-4H2
InChIKeyHOZVBFIOPDFBCC-UHFFFAOYSA-N
XLogP0.57
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.05
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethylselanyl)acetonitrile?
The IUPAC name of 2-(cyanomethylselanyl)acetonitrile (CID 101262524) is 2-(cyanomethylselanyl)acetonitrile.
What is the SMILES notation for 2-(cyanomethylselanyl)acetonitrile?
The canonical SMILES for 2-(cyanomethylselanyl)acetonitrile is N#CC[Se]CC#N.
What is the InChIKey of 2-(cyanomethylselanyl)acetonitrile?
The InChIKey is HOZVBFIOPDFBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2Se/c5-1-3-7-4-2-6/h3-4H2.
What are the key properties of 2-(cyanomethylselanyl)acetonitrile?
2-(cyanomethylselanyl)acetonitrile has a molecular weight of 159.05 g/mol, XLogP of 0.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethylselanyl)acetonitrile is sourced from PubChem (CID 101262524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).