3-[3-(1-methylpyrrol-2-yl)-2,5-dioxopyrrolidin-1-yl]propyl selenocyanate

C13H15N3O2Se — CID 165416992

IUPAC3-[3-(1-methylpyrrol-2-yl)-2,5-dioxopyrrolidin-1-yl]propyl selenocyanate
SMILESCn1cccc1C1CC(=O)N(CCC[Se]C#N)C1=O
InChIInChI=1S/C13H15N3O2Se/c1-15-5-2-4-11(15)10-8-12(17)16(13(10)18)6-3-7-19-9-14/h2,4-5,10H,3,6-8H2,1H3
InChIKeyQTEALXWUWKQSSC-UHFFFAOYSA-N
MW324.24 g/mol
LogP0.86
Rot. Bonds5

About 3-[3-(1-methylpyrrol-2-yl)-2,5-dioxopyrrolidin-1-yl]propyl selenocyanate

3-[3-(1-methylpyrrol-2-yl)-2,5-dioxopyrrolidin-1-yl]propyl selenocyanate (PubChem CID 165416992) has the molecular formula C13H15N3O2Se and a molecular weight of 324.24 g/mol. Its IUPAC name is 3-[3-(1-methylpyrrol-2-yl)-2,5-dioxopyrrolidin-1-yl]propyl selenocyanate.

Molecular Properties

Compound Name3-[3-(1-methylpyrrol-2-yl)-2,5-dioxopyrrolidin-1-yl]propyl selenocyanate
PubChem CID165416992
Molecular FormulaC13H15N3O2Se
Molecular Weight324.24 g/mol
Exact Mass325.03
IUPAC Name3-[3-(1-methylpyrrol-2-yl)-2,5-dioxopyrrolidin-1-yl]propyl selenocyanate
SMILESCn1cccc1C1CC(=O)N(CCC[Se]C#N)C1=O
InChIInChI=1S/C13H15N3O2Se/c1-15-5-2-4-11(15)10-8-12(17)16(13(10)18)6-3-7-19-9-14/h2,4-5,10H,3,6-8H2,1H3
InChIKeyQTEALXWUWKQSSC-UHFFFAOYSA-N
XLogP0.86
TPSA66.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.24
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-methylpyrrol-2-yl)-2,5-dioxopyrrolidin-1-yl]propyl selenocyanate?
The IUPAC name of 3-[3-(1-methylpyrrol-2-yl)-2,5-dioxopyrrolidin-1-yl]propyl selenocyanate (CID 165416992) is 3-[3-(1-methylpyrrol-2-yl)-2,5-dioxopyrrolidin-1-yl]propyl selenocyanate.
What is the SMILES notation for 3-[3-(1-methylpyrrol-2-yl)-2,5-dioxopyrrolidin-1-yl]propyl selenocyanate?
The canonical SMILES for 3-[3-(1-methylpyrrol-2-yl)-2,5-dioxopyrrolidin-1-yl]propyl selenocyanate is Cn1cccc1C1CC(=O)N(CCC[Se]C#N)C1=O.
What is the InChIKey of 3-[3-(1-methylpyrrol-2-yl)-2,5-dioxopyrrolidin-1-yl]propyl selenocyanate?
The InChIKey is QTEALXWUWKQSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2Se/c1-15-5-2-4-11(15)10-8-12(17)16(13(10)18)6-3-7-19-9-14/h2,4-5,10H,3,6-8H2,1H3.
What are the key properties of 3-[3-(1-methylpyrrol-2-yl)-2,5-dioxopyrrolidin-1-yl]propyl selenocyanate?
3-[3-(1-methylpyrrol-2-yl)-2,5-dioxopyrrolidin-1-yl]propyl selenocyanate has a molecular weight of 324.24 g/mol, XLogP of 0.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-methylpyrrol-2-yl)-2,5-dioxopyrrolidin-1-yl]propyl selenocyanate is sourced from PubChem (CID 165416992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).