3-(4-aminophenyl)selanylpropanenitrile

C9H10N2Se — CID 155527012

IUPAC3-(4-aminophenyl)selanylpropanenitrile
SMILESN#CCC[Se]c1ccc(N)cc1
InChIInChI=1S/C9H10N2Se/c10-6-1-7-12-9-4-2-8(11)3-5-9/h2-5H,1,7,11H2
InChIKeyQEDGMDLLPIYUOF-UHFFFAOYSA-N
MW225.15 g/mol
LogP0.93
Rot. Bonds3

About 3-(4-aminophenyl)selanylpropanenitrile

3-(4-aminophenyl)selanylpropanenitrile (PubChem CID 155527012) has the molecular formula C9H10N2Se and a molecular weight of 225.15 g/mol. Its IUPAC name is 3-(4-aminophenyl)selanylpropanenitrile.

Molecular Properties

Compound Name3-(4-aminophenyl)selanylpropanenitrile
PubChem CID155527012
Molecular FormulaC9H10N2Se
Molecular Weight225.15 g/mol
Exact Mass226.00
IUPAC Name3-(4-aminophenyl)selanylpropanenitrile
SMILESN#CCC[Se]c1ccc(N)cc1
InChIInChI=1S/C9H10N2Se/c10-6-1-7-12-9-4-2-8(11)3-5-9/h2-5H,1,7,11H2
InChIKeyQEDGMDLLPIYUOF-UHFFFAOYSA-N
XLogP0.93
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.15
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)selanylpropanenitrile?
The IUPAC name of 3-(4-aminophenyl)selanylpropanenitrile (CID 155527012) is 3-(4-aminophenyl)selanylpropanenitrile.
What is the SMILES notation for 3-(4-aminophenyl)selanylpropanenitrile?
The canonical SMILES for 3-(4-aminophenyl)selanylpropanenitrile is N#CCC[Se]c1ccc(N)cc1.
What is the InChIKey of 3-(4-aminophenyl)selanylpropanenitrile?
The InChIKey is QEDGMDLLPIYUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2Se/c10-6-1-7-12-9-4-2-8(11)3-5-9/h2-5H,1,7,11H2.
What are the key properties of 3-(4-aminophenyl)selanylpropanenitrile?
3-(4-aminophenyl)selanylpropanenitrile has a molecular weight of 225.15 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)selanylpropanenitrile is sourced from PubChem (CID 155527012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).